3-amino-1-(4-methylphenyl)piperidin-2-one

• ChemBase ID: 283110
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(N)CCC1)c1ccc(cc1)C
• Canonical SMILES: NC1CCCN(C1=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H16N2O/c1-9-4-6-10(7-5-9)14-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8,13H2,1H3
• InChIKey: ALFRLDRBHXSXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(4-methylphenyl)piperidin-2-one
• Synonyms: 3-amino-1-(4-methylphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19679338
• PubChem SID: 180668641
• PubChem CID: 23394249

CALCULATED PROPERTIES

• Acid pKa: 18.22486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2997814
• LogD (pH = 7.4): 0.3597968
• Log P: 1.2820675
• Molar Refractivity: 59.7241 cm^3
• Polarizability: 23.294636 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%