2-[(3-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 269975
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CNc2cc(ccc2)C)CCCCC1
• Canonical SMILES: Cc1cccc(c1)NCC(=O)N1CCCCC1
• InChI: InChI=1S/C14H20N2O/c1-12-6-5-7-13(10-12)15-11-14(17)16-8-3-2-4-9-16/h5-7,10,15H,2-4,8-9,11H2,1H3
• InChIKey: AOPSDXDQRHULBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(3-methylphenyl)amino]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(3-methylphenyl)amino]-1-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11149895
• PubChem SID: 164325885
• PubChem CID: 28564324

CALCULATED PROPERTIES

• Acid pKa: 17.47665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9275336
• LogD (pH = 7.4): 1.9281958
• Log P: 1.9282043
• Molar Refractivity: 71.1352 cm^3
• Polarizability: 26.604881 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%