2-amino-1-(4-benzylpiperazin-1-yl)-3-methylbutan-1-one hydrochloride

• ChemBase ID: 48827
• Molecular Formular: C16H26ClN3O
• Molecular Mass: 311.85014
• Monoisotopic Mass: 311.17644015
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N1CCN(CC1)Cc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C16H25N3O.ClH/c1-13(2)15(17)16(20)19-10-8-18(9-11-19)12-14-6-4-3-5-7-14;/h3-7,13,15H,8-12,17H2,1-2H3;1H
• InChIKey: RIGAJLCTNIRNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylbutan-1-one hydrochloride
• Synonyms: 2-Amino-1-(4-benzyl-1-piperazinyl)-3-methyl-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562076
• PubChem SID: 162053590
• PubChem CID: 53408999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6906726
• LogD (pH = 7.4): 0.24564812
• Log P: 1.5207862
• Molar Refractivity: 81.7712 cm^3
• Polarizability: 32.285656 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false