N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine/n

Cyclohexanemethanamine, N-[2,2-dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethyl-
N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine

Property	Value
InChI2D key string chemrof:inchi2d_key_string	YXDMBOANBIPTTC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C28H52N4O2/c1-25(2)16-24(30-20-27(5,6)23-32-10-14-34-15-11-32)17-28(7,18-25)21-29-19-26(3,4)22-31-8-12-33-13-9-31/h19-20,24H,8-18,21-23H2,1-7H3
IUPAC name chemrof:IUPAC_name	N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine
Molecular formula chemrof:molecular_formula	C28H52N4O2
Molecular mass chemrof:molecular_mass	476.75
Monoisotopic mass chemrof:monoisotopic_mass	476.409027
SMILES string chemrof:smiles_string	CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1

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=1217271-02-7	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.205.172	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID301020191	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/89999443	enrich_references.pubchem_compound

Flow	Context	Source	Unit	CFs
a331dfdf-9a20-4520-9f33-4b9ee69f1eb9	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
78b1098e-043f-45e1-aacc-a32eaefd1bde	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
ba837f9d-8b7c-4cc7-9ba4-3ff53b6dfbe5	Environmental → Air → Indoor	EF 3.1	kg	2
3e2b154a-fef3-4413-89bb-7721cb1fb57c	Environmental → Air → Long-term	EF 3.1	kg	0
81db8f68-5bce-4da3-b1fe-cac95fc5f9f0	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
1d46b8e9-59c3-4da3-9b7c-b5ddd94054b5	Environmental → Air → Unknown	EF 3.1	kg	2
c3a19b1d-3e81-4d0a-acf3-446d65296f81	Environmental → Ground → Agricultural	EF 3.1	kg	2
ce9e44c9-a846-4a93-9edf-4241fe2036cb	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
ad7d193d-909c-4b9e-9c54-306fefe2a17f	Environmental → Ground → Unknown	EF 3.1	kg	2
930134b3-e612-485b-ac4d-2c6de2bf5403	Environmental → Water → Long-term	EF 3.1	kg	0
d72212bf-c9d6-4407-b748-a94f715fb449	Environmental → Water → Ocean	EF 3.1	kg	2
882ff001-b567-4314-93fb-cb73b5eba049	Environmental → Water → Surface water	EF 3.1	kg	2
b9572c23-b3ef-4e28-8d0d-44e68e1e4090	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-be130463696655a5",
  "prefLabel": [
    {
      "@value": "N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine/n",
      "@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": "Cyclohexanemethanamine, N-[2,2-dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1217271-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1217271-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1217271-02-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1217271-02-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H52N4O2"
      ],
      "attested_by": {
        "C28H52N4O2": [
          "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:89999443"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YXDMBOANBIPTTC-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YXDMBOANBIPTTC-UHFFFAOYSA-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:89999443"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C28H52N4O2/c1-25(2)16-24(30-20-27(5,6)23-32-10-14-34-15-11-32)17-28(7,18-25)21-29-19-26(3,4)22-31-8-12-33-13-9-31/h19-20,24H,8-18,21-23H2,1-7H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C28H52N4O2/c1-25(2)16-24(30-20-27(5,6)23-32-10-14-34-15-11-32)17-28(7,18-25)21-29-19-26(3,4)22-31-8-12-33-13-9-31/h19-20,24H,8-18,21-23H2,1-7H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine"
        ]
      },
      "attested_by": {
        "N-[2,2-Dimethyl-3-(4-morpholinyl)propylidene]-5-[[2,2-dimethyl-3-(4-morpholinyl)propylidene]amino]-1,3,3-trimethylcyclohexanemethanamine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        476.75
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(CC(CC(C1)(C)CN=CC(C)(C)CN2CCOCC2)N=CC(C)(C)CN3CCOCC3)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ],
      "attested_by": {
        "476.75": [
          "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": [
        476.409027
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1(CC(CC(C1)(C)CN=CC(C)(C)CN2CCOCC2)N=CC(C)(C)CN3CCOCC3)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C=NCC1(C)CC(N=CC(C)(C)CN2CCOCC2)CC(C)(C)C1)CN1CCOCC1"
          ]
        }
      ],
      "attested_by": {
        "476.409027": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.205.172",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89999443;CAS:1217271-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1217271-02-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1217271-02-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89999443;CAS:1217271-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1217271-02-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID301020191",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89999443;CAS:1217271-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1217271-02-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/89999443",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:89999443;CAS:1217271-02-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1217271-02-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d46b8e9-59c3-4da3-9b7c-b5ddd94054b5",
    "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": [
        "1217271-02-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1217271-02-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1217271-02-7"
        }
      ],
      "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": [
        "700-584-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-584-3"
      ],
      "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"
  ]
}

N-[3-({[2,2-dimethyl-3-(morpholin-4-yl)propylidene]amino}methyl)-3,5,5-trimethylcyclohexyl]-2,2-dimethyl-3-(morpholin-4-yl)propan-1-imine/n

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard