1-[3-(aminomethyl)phenyl]piperidin-2-one hydrochloride

• ChemBase ID: 262309
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CCCC1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)N1CCCCC1=O.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-9-10-4-3-5-11(8-10)14-7-2-1-6-12(14)15;/h3-5,8H,1-2,6-7,9,13H2;1H
• InChIKey: CVFWHPQEMOHLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]piperidin-2-one hydrochloride
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]piperidin-2-one hydrochloride
• Synonyms: 1-[3-(aminomethyl)phenyl]piperidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD12913125
• PubChem SID: 164318219
• PubChem CID: 45792026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.05915
• LogD (pH = 7.4): -0.82743824
• Log P: 0.8723623
• Molar Refractivity: 60.0066 cm^3
• Polarizability: 23.368645 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%