2-chloro-1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 271135
• Molecular Formular: C15H22Cl2N2O
• Molecular Mass: 317.25398
• Monoisotopic Mass: 316.11091869
• SMILES: N1(C(=O)CCl)CCN(Cc2c(C)cccc2)CCC1.Cl
• Canonical SMILES: ClCC(=O)N1CCCN(CC1)Cc1ccccc1C.Cl
• InChI: InChI=1S/C15H21ClN2O.ClH/c1-13-5-2-3-6-14(13)12-17-7-4-8-18(10-9-17)15(19)11-16;/h2-3,5-6H,4,7-12H2,1H3;1H
• InChIKey: SIGJBWUXYYVJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethanone hydrochloride
• Synonyms: 2-chloro-1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD17977084
• PubChem SID: 164327045
• PubChem CID: 50988136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.088707946
• LogD (pH = 7.4): 1.618613
• Log P: 2.0993814
• Molar Refractivity: 79.5818 cm^3
• Polarizability: 30.645584 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.254

Product Information

• Purity: 95%