2-amino-1-(4-methylpiperidin-1-yl)-2-phenylethan-1-one hydrochloride

• ChemBase ID: 260411
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(N1CCC(CC1)C)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)C)c1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-11-7-9-16(10-8-11)14(17)13(15)12-5-3-2-4-6-12;/h2-6,11,13H,7-10,15H2,1H3;1H
• InChIKey: XUQGQITVYSWEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylpiperidin-1-yl)-2-phenylethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methylpiperidin-1-yl)-2-phenylethanone hydrochloride
• Synonyms: 2-amino-1-(4-methylpiperidin-1-yl)-2-phenylethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD12197199
• PubChem SID: 164316321
• PubChem CID: 45791577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6039824
• LogD (pH = 7.4): 1.0696545
• Log P: 1.5667486
• Molar Refractivity: 68.6675 cm^3
• Polarizability: 27.070442 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%