2-[(4-bromophenyl)methyl]azepane hydrochloride

• ChemBase ID: 163020
• Molecular Formular: C13H19BrClN
• Molecular Mass: 304.65366
• Monoisotopic Mass: 303.03893929
• SMILES: Cl.C1CCCNC(C1)Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)CC1CCCCCN1.Cl
• InChI: InChI=1S/C13H18BrN.ClH/c14-12-7-5-11(6-8-12)10-13-4-2-1-3-9-15-13;/h5-8,13,15H,1-4,9-10H2;1H
• InChIKey: QOKYVVPQFJGTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]azepane hydrochloride
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]azepane hydrochloride
• Synonyms: 2-[(4-Bromophenyl)methyl]hexahydro-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162257155
• PubChem CID: 71314272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.71047604
• LogD (pH = 7.4): 1.1203325
• Log P: 3.9437103
• Molar Refractivity: 68.097 cm^3
• Polarizability: 26.614876 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B686525

A 2-substituted hexahydro azepine derivative.