2-amino-2-phenyl-1-(piperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 260385
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(N1CCCCC1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c14-12(11-7-3-1-4-8-11)13(16)15-9-5-2-6-10-15;/h1,3-4,7-8,12H,2,5-6,9-10,14H2;1H
• InChIKey: GGHVVANXQIDWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenyl-1-(piperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-2-phenyl-1-(piperidin-1-yl)ethanone hydrochloride
• Synonyms: 2-amino-2-phenyl-1-(piperidin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197191
• PubChem SID: 164316295
• PubChem CID: 45791565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8910016
• LogD (pH = 7.4): 0.78263533
• Log P: 1.2797295
• Molar Refractivity: 64.1189 cm^3
• Polarizability: 25.225864 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 2.692

Product Information

• Purity: 95%