1-[4-(aminomethyl)phenyl]piperidin-2-one

• ChemBase ID: 262713
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)N1CCCCC1=O
• InChI: InChI=1S/C12H16N2O/c13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15/h4-7H,1-3,8-9,13H2
• InChIKey: IGFLLQNIGPBMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]piperidin-2-one
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]piperidin-2-one
• Synonyms: 1-[4-(aminomethyl)phenyl]piperidin-2-one

Database IDs

• MDL Number: MFCD06408748
• PubChem SID: 164318623
• PubChem CID: 4712025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1128309
• LogD (pH = 7.4): -1.1526122
• Log P: 0.8723623
• Molar Refractivity: 60.0066 cm^3
• Polarizability: 23.368605 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%