2-[(2-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 269903
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(N1CCCCC1)CNc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1)CNc1ccccc1C
• InChI: InChI=1S/C14H20N2O/c1-12-7-3-4-8-13(12)15-11-14(17)16-9-5-2-6-10-16/h3-4,7-8,15H,2,5-6,9-11H2,1H3
• InChIKey: UHQOIWNDJVONFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(2-methylphenyl)amino]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(2-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01700406
• PubChem SID: 164325813
• PubChem CID: 3030597

CALCULATED PROPERTIES

• Acid pKa: 17.275341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9277472
• LogD (pH = 7.4): 1.9281986
• Log P: 1.9282043
• Molar Refractivity: 71.1352 cm^3
• Polarizability: 26.604935 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%