3-(azepan-1-yl)-1-(4-methylphenyl)propan-1-one hydrochloride

• ChemBase ID: 121873
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1(CCC(=O)c2ccc(cc2)C)CCCCCC1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C)CCN1CCCCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-14-6-8-15(9-7-14)16(18)10-13-17-11-4-2-3-5-12-17;/h6-9H,2-5,10-13H2,1H3;1H
• InChIKey: HADYUDIRDZORIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-1-(4-methylphenyl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-(azepan-1-yl)-1-(4-methylphenyl)propan-1-one hydrochloride
• Synonyms: 3-(azepan-1-yl)-1-(p-tolyl)propan-1-one hydrochloride

Database IDs

• PubChem SID: 162216226
• PubChem CID: 51051857

CALCULATED PROPERTIES

• Acid pKa: 15.849204
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29746518
• LogD (pH = 7.4): 1.9173348
• Log P: 3.4677608
• Molar Refractivity: 76.3734 cm^3
• Polarizability: 29.54404 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl