9-Methyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamine

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Basic information

Standard SMILES: CN1CCCOc2ccc(N)cc21
InChIKey: YKGDYUXBSQOZND-UHFFFAOYSA-N
Molecular formula: C10H14N2O
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.11061307

Names & identifiers

Preferred name: 9-Methyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamine
IUPAC: 5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-7-amine

Names & synonyms

1022957-76-1SCHEMBL2062755YKGDYUXBSQOZND-UHFFFAOYSA-N5-methyl-3,4-dihydro-2H-1,5-benzoxazepin-7-amine9-Methyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-2-ylamine

Database identifiers

PubChem CID: 67264682

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 38.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Related reactions

5 records

New reaction record

HRID 206335As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 813824As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1041681As productuspto-grants-2013_10

HRID 1224964As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1688023As productuspto-grants-2012_04

Compound notes

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