1-[3-(azepan-1-ylmethyl)-4-methoxyphenyl]ethan-1-one

• ChemBase ID: 234513
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: c1(cc(C(=O)C)ccc1OC)CN1CCCCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCCCC1)C(=O)C
• InChI: InChI=1S/C16H23NO2/c1-13(18)14-7-8-16(19-2)15(11-14)12-17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
• InChIKey: NZRRIPGAQJLGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-ylmethyl)-4-methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanone
• Synonyms: 1-[3-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanone

Database IDs

• MDL Number: MFCD00119555
• PubChem SID: 164290423
• PubChem CID: 2507839

CALCULATED PROPERTIES

• Acid pKa: 16.243015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29720804
• LogD (pH = 7.4): 2.0359392
• Log P: 2.6095536
• Molar Refractivity: 78.2097 cm^3
• Polarizability: 30.269487 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%