1-benzyl-3-(4-methylphenyl)piperazine

• ChemBase ID: 116936
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(CC(NCC1)c1ccc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2/c1-15-7-9-17(10-8-15)18-14-20(12-11-19-18)13-16-5-3-2-4-6-16/h2-10,18-19H,11-14H2,1H3
• InChIKey: QTTQKWXGHVXWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-methylphenyl)piperazine
• IUPAC Traditional name: 1-benzyl-3-(4-methylphenyl)piperazine
• Synonyms: 1-benzyl-3-(4-methylphenyl)piperazine

Database IDs

• MDL Number: MFCD21091936
• PubChem SID: 162102264
• PubChem CID: 66523661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3323095
• LogD (pH = 7.4): 1.8252884
• Log P: 3.6763759
• Molar Refractivity: 84.6801 cm^3
• Polarizability: 33.311462 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.419

Product Information

• Purity: 95+%