1-[(3-bromo-4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 311263
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: N1(Cc2cc(c(cc2)OC)Br)CCNCC1
• Canonical SMILES: COc1ccc(cc1Br)CN1CCNCC1
• InChI: InChI=1S/C12H17BrN2O/c1-16-12-3-2-10(8-11(12)13)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
• InChIKey: MBFPYGGRESPQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-bromo-4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(3-bromo-4-methoxybenzyl)piperazine

Database IDs

• CAS Number: 423155-18-4
• MDL Number: MFCD02633669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1278139
• LogD (pH = 7.4): 0.18513417
• Log P: 1.9897956
• Molar Refractivity: 69.4421 cm^3
• Polarizability: 27.107325 Å^3
• Polar Surface Area: 24.5 Å^2