Summary

IMPPAT Phytochemical identifier: IMPHY000563

Phytochemical name: 3-Butylpyridine

Synonymous chemical names:
3-butyl-pyridine, 3-butylpyridine

External chemical identifiers:
CID:10874, ChEBI:173362, ZINC:ZINC000002034874, FDASRS:7I8G7Q77YM, SureChEMBL:SCHEMBL681571, MolPort-002-317-327

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Chemical structure information

SMILES:
CCCCc1cccnc1

InChI:
InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3

InChIKey:
QSNMFWFDOFQASV-UHFFFAOYSA-N

DeepSMILES:
CCCCccccnc6

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccncc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -0.747

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Chemical structure download