1-benzyl-3-(4-bromophenyl)piperazine

• ChemBase ID: 116926
• Molecular Formular: C17H19BrN2
• Molecular Mass: 331.25016
• Monoisotopic Mass: 330.07316062
• SMILES: N1(CC(NCC1)c1ccc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H19BrN2/c18-16-8-6-15(7-9-16)17-13-20(11-10-19-17)12-14-4-2-1-3-5-14/h1-9,17,19H,10-13H2
• InChIKey: NEGQWSXHJXAZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-bromophenyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(4-bromophenyl)piperazine
• Synonyms: 1-benzyl-3-(4-bromophenyl)piperazine

Database IDs

• MDL Number: MFCD21091926
• PubChem SID: 162101823
• PubChem CID: 66523652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6801565
• LogD (pH = 7.4): 2.25424
• Log P: 3.9317071
• Molar Refractivity: 87.2617 cm^3
• Polarizability: 34.099876 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.919

Product Information

• Purity: 95+%