3-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepine

HCID 19375487

Notes Reactions

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Basic information

Standard SMILES: CC(=O)N1CCc2ccccc2CC1
InChIKey: NABUFFLEHQEQPH-UHFFFAOYSA-N
Molecular formula: C12H15NO
Average molar mass: 189.25 g/mol

Names & identifiers

Preferred name: 3-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepine
IUPAC: 1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

Names & synonyms

3-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepineSCHEMBL249471NABUFFLEHQEQPH-UHFFFAOYSA-NAKOS0134337971-(1,2,4,5-tetrahydrobenzo[d]azepin-3-yl)ethanone1-(1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-ethanone

Database identifiers

PubChem CID: 19375487
Nikkaji: J2.163.793I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 198

Related reactions

18 records

New reaction record

HRID 33201As productuspto-grants-2008_09

HRID 33202As reactantuspto-grants-2008_09

HRID 177709As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 213701As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 395269As productuspto-grants-2003_08

HRID 395270As reactantuspto-grants-2003_08

HRID 841020As reactantuspto-grants-2002_04

HRID 940206As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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