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

• ChemBase ID: 48882
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: N1(C(=O)C(Cc2ccccc2)N)CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-12-6-5-9-17(11-12)15(18)14(16)10-13-7-3-2-4-8-13;/h2-4,7-8,12,14H,5-6,9-11,16H2,1H3;1H
• InChIKey: WXIODFZCINOEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562130
• PubChem SID: 162053645
• PubChem CID: 53408997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45817602
• LogD (pH = 7.4): 1.2358092
• Log P: 1.9333636
• Molar Refractivity: 73.3455 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