1-benzyl-3-(2-bromophenyl)piperazine

• ChemBase ID: 116932
• Molecular Formular: C17H19BrN2
• Molecular Mass: 331.25016
• Monoisotopic Mass: 330.07316062
• SMILES: C1(c2c(Br)cccc2)NCCN(C1)Cc1ccccc1
• Canonical SMILES: Brc1ccccc1C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H19BrN2/c18-16-9-5-4-8-15(16)17-13-20(11-10-19-17)12-14-6-2-1-3-7-14/h1-9,17,19H,10-13H2
• InChIKey: IWMJPXANLAWNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-bromophenyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(2-bromophenyl)piperazine
• Synonyms: 1-benzyl-3-(2-bromophenyl)piperazine

Database IDs

• MDL Number: MFCD21091932
• PubChem SID: 162102108
• PubChem CID: 66523657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5131198
• LogD (pH = 7.4): 3.26798
• Log P: 3.9317071
• Molar Refractivity: 87.2617 cm^3
• Polarizability: 34.10079 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.917

Product Information

• Purity: 95+%