Summary

IMPPAT Phytochemical identifier: IMPHY017057

Phytochemical name: Methyl 2-(ethylamino)benzoate

Synonymous chemical names:
methyl n-ethyl anthranilate

External chemical identifiers:
CID:13097902, ZINC:ZINC000008703121, SureChEMBL:SCHEMBL1903514, MolPort-000-877-131

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Chemical structure information

SMILES:
CCNc1ccccc1C(=O)OC

InChI:
InChI=1S/C10H13NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h4-7,11H,3H2,1-2H3

InChIKey:
BRBHQHMXEKVTRR-UHFFFAOYSA-N

DeepSMILES:
CCNcccccc6C=O)OC

Functional groups:
cC(=O)OC, cNC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Anthranillic acid derivatives

NP-Likeness score: -0.783

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Chemical structure download