2-amino-1-(4-methylpiperidin-1-yl)-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 48883
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: C(=O)(N1CCC(CC1)C)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-12-7-9-17(10-8-12)15(18)14(16)11-13-5-3-2-4-6-13;/h2-6,12,14H,7-11,16H2,1H3;1H
• InChIKey: LOYSYJHMNZGMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylpiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-methylpiperidin-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-(4-methyl-1-piperidinyl)-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562131
• PubChem SID: 162053646
• PubChem CID: 53409005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5361337
• LogD (pH = 7.4): 1.1578515
• Log P: 1.8554097
• Molar Refractivity: 73.4225 cm^3
• Polarizability: 28.918991 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false