2-[(4-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 273163
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CNc2ccc(cc2)C)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CNc1ccc(cc1)C
• InChI: InChI=1S/C14H20N2O/c1-12-5-7-13(8-6-12)15-11-14(17)16-9-3-2-4-10-16/h5-8,15H,2-4,9-11H2,1H3
• InChIKey: WJKDNIRTICZYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(4-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01700407
• PubChem SID: 164329073
• PubChem CID: 3030598

CALCULATED PROPERTIES

• Acid pKa: 17.98061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9267912
• LogD (pH = 7.4): 1.9281864
• Log P: 1.9282043
• Molar Refractivity: 71.1352 cm^3
• Polarizability: 26.604027 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%