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

• ChemBase ID: 116922
• Molecular Formular: C17H19ClN2
• Molecular Mass: 286.79916
• Monoisotopic Mass: 286.1236763
• SMILES: C1(c2c(Cl)cccc2)NCCN(C1)Cc1ccccc1
• Canonical SMILES: Clc1ccccc1C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H19ClN2/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: CBTSJPPHCIFRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091922
• PubChem SID: 162102352
• PubChem CID: 66523647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0322167
• LogD (pH = 7.4): 2.7999945
• Log P: 3.766999
• Molar Refractivity: 84.4437 cm^3
• Polarizability: 33.341457 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.711

Product Information

• Purity: 95+%