N-(4-bromophenyl)-2-(piperazin-1-yl)acetamide hydrochloride

• ChemBase ID: 239719
• Molecular Formular: C12H17BrClN3O
• Molecular Mass: 334.63988
• Monoisotopic Mass: 333.02435186
• SMILES: C(=O)(Nc1ccc(Br)cc1)CN1CCNCC1.Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CN1CCNCC1.Cl
• InChI: InChI=1S/C12H16BrN3O.ClH/c13-10-1-3-11(4-2-10)15-12(17)9-16-7-5-14-6-8-16;/h1-4,14H,5-9H2,(H,15,17);1H
• InChIKey: TXNDZNXEZWNOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-(piperazin-1-yl)acetamide hydrochloride
• IUPAC Traditional name: N-(4-bromophenyl)-2-(piperazin-1-yl)acetamide hydrochloride
• Synonyms: N-(4-bromophenyl)-2-(piperazin-1-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD05656297
• PubChem SID: 164295629
• PubChem CID: 71756449

CALCULATED PROPERTIES

• Acid pKa: 13.446532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6851194
• LogD (pH = 7.4): -0.1841762
• Log P: 1.335279
• Molar Refractivity: 72.7282 cm^3
• Polarizability: 27.661303 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%