L-α-methylbenzylamine

Type: Neutral molecule
CAS: 2627-86-3
EC: 220-098-0
Origin: EF 3.1 hybrid_name_cas_v1
Changes: 57 across every transformer

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

(-)-((S)-α-Methylbenzyl)amine
(-)-alpha-phenethylamine
(1S)-(-)-1-Phenylethylamine
(1S)-1-Phenylethan-1-amine
(1S)-1-phenylethanamine
(1S)-1-Phenylethylamine
(1S)-Phenylethylamine
(alphaS)-alpha-methylbenzenemethanamine
(aS)-α-Methylbenzenemethanamine
(S)-(-)-1-Phenethylamine
(S)-(-)-1-Phenylethylamine
(S)-(-)-alpha-methylbenzylamine
(S)-(-)-Phenethylamine
(S)-(-)-Phenylethylamine
(S)-(-)-α-Methylbenzylamine
(S)-(-)-α-Phenethylamine
(S)-(-)-α-Phenylethylamine
(S)-1-Amino-1-phenylethane
(S)-1-Aminoethylbenzene
(S)-1-Phenethylamine
(S)-1-Phenyl-1-aminoethane
(S)-1-Phenyl-1-ethanamine
(S)-1-Phenylethanamine
(S)-1-Phenylethylamine
(S)-alpha-methylbenzenemethanamine
(S)-Methylbenzylamine
(S)-Phenethylamine
(S)-Phenylethylamine
(S)-α-Methylbenzenemethanamine
(S)-α-Phenethylamine
(S)-α-Phenylethylamine
(αS)-α-Methylbenzenemethanamine
1-(S)-Phenylethylamine
Benzenemethanamine, α-methyl-, (S)-
Benzenemethanamine, α-methyl-, (αS)-
Benzylamine, α-methyl-, (S)-(-)-
L(-)-alpha-methylbenzylamine
L-(-)-1-phenylethylamine
L-(-)-alpha-phenylethylamine
L-(-)-α-Methylbenzylamine
L-(-)-α-Phenylethylamine
L-1-Amino-ethylbenzene
L-1-Phenylethylamine
L-alpha-methylbenzylamine
L-Phenethylamine
L-α-Phenylethylamine
S-α-Methylbenzylamine

Property	Value
Elemental charge chemrof:elemental_charge	0
InChI2D key string chemrof:inchi2d_key_string	RQEUFEKYXDPUSK-ZETCQYMHSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string	C[C@H](N)c1ccccc1
IUPAC name chemrof:IUPAC_name	(1S)-1-phenylethanamine
Molecular formula chemrof:molecular_formula	C8H11N
Molecular mass chemrof:molecular_mass	121.183
Monoisotopic mass chemrof:monoisotopic_mass	121.089149, 121.08915
SMILES string chemrof:smiles_string	CC(N)c1ccccc1

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
beilstein	beilstein:2204907	enrich_references.chebi_xrefs
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=2627-86-3	enrich_references.chebi_xrefs
ChEBI	https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:35321	enrich_references.chebi_id_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.018.272	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID701014613	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL282700	enrich_references.pubchem_identifier_url
gmelin	gmelin:2893	enrich_references.chebi_xrefs
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05780F90V3	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.983F	enrich_references.pubchem_identifier_url
metabolomicsworkbench.org	https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55093	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/75818	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q27116451	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
ee46435e-d96f-4cbf-ba33-f26f01e72a79	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
38cbd0a2-4af2-4cbd-9e65-d12ec3f1476b	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
4f6726c2-56a1-4f6e-826f-fdc7a31e13fb	Environmental → Air → Indoor	EF 3.1	kg	2
e93bed48-1e11-4cd0-ab45-80380bc5e10d	Environmental → Air → Long-term	EF 3.1	kg	0
bc72ff1d-5cef-4b86-9f36-afc87d538b28	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
3bae070c-2c8b-4587-a63e-b9a1ce68b724	Environmental → Air → Unknown	EF 3.1	kg	2
d5895e92-cc5f-48ab-a26e-c078e23d8faf	Environmental → Ground → Agricultural	EF 3.1	kg	2
89be3aa3-ea8c-4830-bb3c-6145a887850f	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
86e6ccdb-dce4-4df8-8176-c78dd9f76938	Environmental → Ground → Unknown	EF 3.1	kg	2
517f509e-bfad-4049-b495-ab518faad88d	Environmental → Water → Long-term	EF 3.1	kg	0
12a32913-c800-4ef0-8d8a-4969b05d73c4	Environmental → Water → Ocean	EF 3.1	kg	2
4dbd254c-e295-42f9-8635-8d62f6f259a9	Environmental → Water → Surface water	EF 3.1	kg	2
b03cfc06-fe02-4418-bd8c-02373968a053	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (57 changes)

Open the changes page

Flow object JSON

{
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    {
      "@value": "L-α-methylbenzylamine",
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    {
      "@value": "(S)-1-Amino-1-phenylethane",
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      "@value": "(S)-1-Aminoethylbenzene",
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      "@value": "(S)-α-Methylbenzenemethanamine",
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    },
    {
      "@value": "(αS)-α-Methylbenzenemethanamine",
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    {
      "@value": "1-(S)-Phenylethylamine",
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    },
    {
      "@value": "Benzenemethanamine, α-methyl-, (S)-",
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        "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,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "The (S)-enantiomer of 1-phenylethanamine.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_35321"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

L-α-methylbenzylamine

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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