Summary

IMPPAT Phytochemical identifier: IMPHY005680

Phytochemical name: 1-Benzylisoquinoline

Synonymous chemical names:
1-benzylisoquinoline, benzylisoquinoline

External chemical identifiers:
CID:23345, ZINC:ZINC000013208960, SureChEMBL:SCHEMBL232662, MolPort-020-000-355

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Chemical structure information

SMILES:
c1ccc(cc1)Cc1nccc2c1cccc2

InChI:
InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2

InChIKey:
IZTUINVRJSCOIR-UHFFFAOYSA-N

DeepSMILES:
cccccc6))Ccncccc6cccc6

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2nccc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: -0.307

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Chemical structure download