Consensus flow list

(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine

fo-89f3554bc8c359aa

Identity

Type
NeutralMolecule
CAS
752984-24-0
EC
700-140-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NMRCYNVWDPJOAC-GZMMTYOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H15N/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8,11H,6,12H2,1-2H3/t8-,11+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2
IUPAC name chemrof:IUPAC_name (1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine
Molecular formula chemrof:molecular_formula C11H15N
Molecular mass chemrof:molecular_mass 161.248
Monoisotopic mass chemrof:monoisotopic_mass 161.120449
SMILES string chemrof:smiles_string Cc1ccc2c(c1)C(N)C(C)C2

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=752984-24-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.157.869 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID201019351 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501352524 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.471.791G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67140611 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76755386 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
06a88ee7-67c0-4149-8a3a-44765e1f5808 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81e6ec3f-4454-4c52-a3ec-cc6fffcd51bd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b84a70fc-5644-402d-a8b9-6032ac5bd9b5 Environmental → Air → Indoor EF 3.1 kg 2
a49272da-2b44-4133-a736-8c64d7a60c59 Environmental → Air → Long-term EF 3.1 kg 0
910343cb-ca35-4215-b889-500f9a7c636c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0b048c90-23e2-4de1-aed2-c1d2461d032e Environmental → Air → Unknown EF 3.1 kg 2
7de75eb3-ea4e-4d6d-996d-f540de4bc411 Environmental → Ground → Agricultural EF 3.1 kg 2
6dc7c3e2-5d21-4dbc-a3aa-95a840d61e3b Environmental → Ground → Non-agricultural EF 3.1 kg 2
a4d57ec2-7a9e-408d-81a0-c4bdded5299a Environmental → Ground → Unknown EF 3.1 kg 2
bc43414a-06f0-4a37-a8a3-f5fac32a3c69 Environmental → Water → Long-term EF 3.1 kg 0
60a426f0-87b0-44f8-a95d-2d39e81b96db Environmental → Water → Ocean EF 3.1 kg 2
3f62c14e-695c-4fae-bd86-63415435709b Environmental → Water → Surface water EF 3.1 kg 2
76d5890f-d6b8-4df9-a6fa-7110bd025538 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-89f3554bc8c359aa",
  "prefLabel": [
    {
      "@value": "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(1R,2S)-2,3-Dihydro-2,6-dimethyl-1H-inden-1-amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:752984-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1R,2S)-2,6-Dimethylindan-1-amine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:752984-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Inden-1-amine, 2,3-dihydro-2,6-dimethyl-, (1R,2S)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:752984-24-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H15N"
      ],
      "attested_by": {
        "C11H15N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67140611"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NMRCYNVWDPJOAC-GZMMTYOYSA-N"
      ],
      "attested_by": {
        "NMRCYNVWDPJOAC-GZMMTYOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67140611"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc2c(c1)C(N)C(C)C2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H15N/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8,11H,6,12H2,1-2H3/t8-,11+/m0/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H15N/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8,11H,6,12H2,1-2H3/t8-,11+/m0/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine"
        ]
      },
      "attested_by": {
        "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        161.248
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C(C1N)C=C(C=C2)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        }
      ],
      "attested_by": {
        "161.248": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        161.120449
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C(C1N)C=C(C=C2)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        }
      ],
      "attested_by": {
        "161.120449": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "(1r,2s)-2,6-dimethyl-2,3-dihydro-1h-inden-1-amine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc2c(c1)[C@H](N)[C@@H](C)C2"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.471.791G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.157.869",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID201019351",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID501352524",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67140611",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[752984-24-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q76755386",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67140611;CAS:752984-24-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[752984-24-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06a88ee7-67c0-4149-8a3a-44765e1f5808",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "752984-24-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=752984-24-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "700-140-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-140-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.