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

• ChemBase ID: 270083
• Molecular Formular: C15H22Cl2N2O
• Molecular Mass: 317.25398
• Monoisotopic Mass: 316.11091869
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(cc2)C)CCC1.Cl
• Canonical SMILES: ClCC(=O)N1CCCN(CC1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C15H21ClN2O.ClH/c1-13-3-5-14(6-4-13)12-17-7-2-8-18(10-9-17)15(19)11-16;/h3-6H,2,7-12H2,1H3;1H
• InChIKey: XGFDYRREUOFZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167203
• PubChem SID: 164325993
• PubChem CID: 50988161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15879044
• LogD (pH = 7.4): 1.7740053
• Log P: 2.0993814
• Molar Refractivity: 79.5818 cm^3
• Polarizability: 30.645325 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%