Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005349

Phytochemical name: Benzylamine

Synonymous chemical names:
moringine, benzylamine

External chemical identifiers:
CID:CID_7504, ChEMBL:CHEMBL522, ChEBI:CHEBI:40538, ZINC:ZINC000006096244, FDASRS:A1O31ROR09, SureChEMBL:SCHEMBL373, MolPort-000-871-513

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Chemical structure information

SMILES:
NCc1ccccc1

InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2

InChIKey:
WGQKYBSKWIADBV-UHFFFAOYSA-N

DeepSMILES:
NCcccccc6

Functional groups:
CN

Link to spectral information:
MSBNK-CASMI_2016-SM808401, MSBNK-Fac_Eng_Univ_Tokyo-JP001514, MSBNK-Fac_Eng_Univ_Tokyo-JP003546

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylmethylamines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: -0.225

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Chemical structure download