1-[(2-bromophenyl)methyl]piperazine

• ChemBase ID: 311260
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: c1(CN2CCNCC2)c(Br)cccc1
• Canonical SMILES: Brc1ccccc1CN1CCNCC1
• InChI: InChI=1S/C11H15BrN2/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
• InChIKey: XVHSZKUVDNZYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromophenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2-bromophenyl)methyl]piperazine
• Synonyms: 1-(2-bromobenzyl)piperazine

Database IDs

• CAS Number: 298705-59-6
• MDL Number: MFCD02040754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9738969
• LogD (pH = 7.4): 0.34043333
• Log P: 2.147467
• Molar Refractivity: 62.9789 cm^3
• Polarizability: 24.553156 Å^3
• Polar Surface Area: 15.27 Å^2