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

• ChemBase ID: 48881
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: N1(C(=O)C(Cc2ccccc2)N)C(C)CCCC1.Cl
• Canonical SMILES: CC1CCCCN1C(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-12-7-5-6-10-17(12)15(18)14(16)11-13-8-3-2-4-9-13;/h2-4,8-9,12,14H,5-7,10-11,16H2,1H3;1H
• InChIKey: OITLBCSLGLVSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562129
• PubChem SID: 162053644
• PubChem CID: 53408990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40633348
• LogD (pH = 7.4): 1.2876601
• Log P: 1.9849657
• Molar Refractivity: 73.2927 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