1-(3-aminophenyl)piperidin-2-one

• ChemBase ID: 117187
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1CCCCC1=O
• InChI: InChI=1S/C11H14N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h3-5,8H,1-2,6-7,12H2
• InChIKey: IKAXDWLBXTZJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)piperidin-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)piperidin-2-one
• Synonyms: 1-(3-Amino-phenyl)-piperidin-2-one; 1-(3-aminophenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD09743290
• PubChem SID: 162101995
• PubChem CID: 13062324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9052682
• LogD (pH = 7.4): 0.91750956
• Log P: 0.9176679
• Molar Refractivity: 56.2336 cm^3
• Polarizability: 21.14109 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: 1.253
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%; 95+%