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

• ChemBase ID: 117189
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2c(cc(cc2)N)C)C(=O)CCCC1
• Canonical SMILES: Nc1ccc(c(c1)C)N1CCCCC1=O
• InChI: InChI=1S/C12H16N2O/c1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(14)15/h5-6,8H,2-4,7,13H2,1H3
• InChIKey: BVKWVMOTHUYVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 443999-53-9
• MDL Number: MFCD09743292
• PubChem SID: 162102131
• PubChem CID: 11557508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4099483
• LogD (pH = 7.4): 1.4308167
• Log P: 1.4310893
• Molar Refractivity: 61.2748 cm^3
• Polarizability: 22.905256 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.549

Product Information

• Purity: 95+%