1-(4-aminophenyl)piperidin-2-one

• ChemBase ID: 117188
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCCCC1=O
• InChI: InChI=1S/C11H14N2O/c12-9-4-6-10(7-5-9)13-8-2-1-3-11(13)14/h4-7H,1-3,8,12H2
• InChIKey: XWDUBOSLSYWJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-aminophenyl)piperidin-2-one
• Synonyms: 1-(4-Amino-phenyl)-piperidin-2-one

Database IDs

• CAS Number: 438056-68-9
• MDL Number: MFCD09743291
• PubChem SID: 162102403
• PubChem CID: 11458178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90504
• LogD (pH = 7.4): 0.91750664
• Log P: 0.9176679
• Molar Refractivity: 56.2336 cm^3
• Polarizability: 21.139957 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.216

Product Information

• Purity: 95+%