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

• ChemBase ID: 116942
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(CC(c2c(C)cccc2)NCC1)Cc1ccccc1
• Canonical SMILES: Cc1ccccc1C1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2/c1-15-7-5-6-10-17(15)18-14-20(12-11-19-18)13-16-8-3-2-4-9-16/h2-10,18-19H,11-14H2,1H3
• InChIKey: JQAZAFOEUIOEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091942
• PubChem SID: 162102629
• PubChem CID: 66523667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3259684
• LogD (pH = 7.4): 1.818817
• Log P: 3.6763759
• Molar Refractivity: 84.6801 cm^3
• Polarizability: 33.31177 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.417

Product Information

• Purity: 95+%