Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010195

Phytochemical name: 4-(2-Aminopropyl)phenol

Synonymous chemical names:
phenol, 4-(2-aminopropyl)-

External chemical identifiers:
CID:CID_3651, ChEMBL:CHEMBL1546, ChEBI:CHEBI:103855, FDASRS:FQR280JW2N, SureChEMBL:SCHEMBL125440, MolPort-047-116-028

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Chemical structure information

SMILES:
CC(Cc1ccc(cc1)O)N

InChI:
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3

InChIKey:
GIKNHHRFLCDOEU-UHFFFAOYSA-N

DeepSMILES:
CCCcccccc6))O))))))N

Functional groups:
cO, CN

Link to spectral information:
MSBNK-Eawag-EQ01087206, MSBNK-Eawag-EQ01087208, MSBNK-Eawag-EQ01087207, MSBNK-Eawag-EQ01087205, MSBNK-Eawag-EQ01087201, MSBNK-Eawag-EQ01087203, MSBNK-Eawag-EQ01087204, MSBNK-Eawag-EQ01087202

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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: Phenethylamines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: 0.581

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Chemical structure download