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

• ChemBase ID: 48884
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: C(=O)(N1CCN(CC1)C)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCN(CC1)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12;/h2-6,13H,7-11,15H2,1H3;1H
• InChIKey: XBJCEXLUPUKKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562132
• PubChem SID: 162053647
• PubChem CID: 53409004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.236879
• LogD (pH = 7.4): -0.25091788
• Log P: 0.5651441
• Molar Refractivity: 72.782 cm^3
• Polarizability: 28.598412 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false