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

• ChemBase ID: 271670
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(cc(C(=O)C)ccc1O)CN1CCCCCC1
• Canonical SMILES: CC(=O)c1ccc(c(c1)CN1CCCCCC1)O
• InChI: InChI=1S/C15H21NO2/c1-12(17)13-6-7-15(18)14(10-13)11-16-8-4-2-3-5-9-16/h6-7,10,18H,2-5,8-9,11H2,1H3
• InChIKey: FKIXZQZCCCURAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444892
• PubChem SID: 164327580
• PubChem CID: 16228323

CALCULATED PROPERTIES

• Acid pKa: 6.2149715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3500911
• LogD (pH = 7.4): 1.0969868
• Log P: 1.1103506
• Molar Refractivity: 73.7274 cm^3
• Polarizability: 28.352665 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.991

Product Information

• Purity: 95%