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

• ChemBase ID: 116929
• Molecular Formular: C17H19BrN2
• Molecular Mass: 331.25016
• Monoisotopic Mass: 330.07316062
• SMILES: N1(CC(NCC1)c1cc(Br)ccc1)Cc1ccccc1
• Canonical SMILES: Brc1cccc(c1)C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H19BrN2/c18-16-8-4-7-15(11-16)17-13-20(10-9-19-17)12-14-5-2-1-3-6-14/h1-8,11,17,19H,9-10,12-13H2
• InChIKey: FTSDFNZLMWWGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091929
• PubChem SID: 162102389
• PubChem CID: 66523655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0956576
• LogD (pH = 7.4): 2.7818136
• Log P: 3.9317071
• Molar Refractivity: 87.2617 cm^3
• Polarizability: 34.099903 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.956

Product Information

• Purity: 95+%