8-Chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine

HCID 10036629

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Molecular formula: C12H16ClNO
Average molar mass: 225.71 g/mol

Names & identifiers

Preferred name: 8-Chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
IUPAC: 7-chloro-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

Names & synonyms

CHEMBL181787orb3174019SCHEMBL1094408SJJIKXOJEDKQRJ-UHFFFAOYSA-NBDBM50161638L0235638-Chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine8-Chloro-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine(1R,S)-8-chloro-7-methoxy-2,3,4,5-tetrahydro-1-methyl-1H-3-benzazepine616201-56-0

Database identifiers

PubChem CID: 10036629
ChEMBL: CHEMBL181787

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 21.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 212

Related reactions

23 records

New reaction record

HRID 84067As reactantuspto-grants-2014_09

HRID 84074As productuspto-grants-2014_09

HRID 146128As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 221231As reactantuspto-grants-2012_06

HRID 221238As productuspto-grants-2012_06

HRID 881910As reactantuspto-grants-2015_03

HRID 881917As productuspto-grants-2015_03

HRID 955407As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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