Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014279

Phytochemical name: 1-Naphthylamine

Synonymous chemical names:
α-naphthylamine

External chemical identifiers:
CID:CID_8640, ChEMBL:CHEMBL57394, ChEBI:CHEBI:50450, ZINC:ZINC000001673028, FDASRS:9753I242R5, SureChEMBL:SCHEMBL9029, MolPort-000-871-485

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Chemical structure information

SMILES:
Nc1cccc2c1cccc2

InChI:
InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2

InChIKey:
RUFPHBVGCFYCNW-UHFFFAOYSA-N

DeepSMILES:
Ncccccc6cccc6

Functional groups:
cN

Link to spectral information:
MSBNK-UFZ-WANA132111C9CFPH, MSBNK-UFZ-WANA1321237762PH, MSBNK-UFZ-WANA1321213166PH, MSBNK-UFZ-WANA1321155BE0PH, MSBNK-UFZ-WANA132113D9F1PH, MSBNK-UFZ-WANA132125AF82PH, MSBNK-UFZ-WANA132105070APH, MSBNK-UFZ-WANA132101AD6CPH, MSBNK-EPA-ENTACT_AGILENT000732, MSBNK-EPA-ENTACT_AGILENT000731, MSBNK-EPA-ENTACT_AGILENT000730, MSBNK-CASMI_2016-SM800201, MSBNK-UFZ-WANA132103B085PH

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.215

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Chemical structure download