1-[(3-aminophenyl)methyl]piperidin-2-one

• ChemBase ID: 266206
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCCC1)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CN1CCCCC1=O
• InChI: InChI=1S/C12H16N2O/c13-11-5-3-4-10(8-11)9-14-7-2-1-6-12(14)15/h3-5,8H,1-2,6-7,9,13H2
• InChIKey: AZMKJQQYXXKZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]piperidin-2-one
• Synonyms: 1-[(3-aminophenyl)methyl]piperidin-2-one

Database IDs

• MDL Number: MFCD11173677
• PubChem SID: 164322116
• PubChem CID: 28823855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9597766
• LogD (pH = 7.4): 0.9838666
• Log P: 0.9841826
• Molar Refractivity: 61.0686 cm^3
• Polarizability: 22.992928 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.373

Product Information

• Purity: 95%