1-[(4-methylphenyl)(phenyl)methyl]piperazine

• ChemBase ID: 76230
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: N1(C(c2ccc(cc2)C)c2ccccc2)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C18H22N2/c1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3
• InChIKey: LRAIVZSSYJVWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)(phenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-methylphenyl)(phenyl)methyl]piperazine
• Synonyms: [(4-methylphenyl)phenylmethyl]piperazine

Database IDs

• CAS Number: 68240-63-1
• MDL Number: MFCD01631964
• PubChem SID: 162041138
• PubChem CID: 3800905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41686907
• LogD (pH = 7.4): 1.769151
• Log P: 3.6763759
• Molar Refractivity: 84.6801 cm^3
• Polarizability: 33.30969 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true