1-[1-(4-methylphenyl)-1H-imidazol-2-yl]piperazine

• ChemBase ID: 117287
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(n(c2ccc(cc2)C)ccn1)N1CCNCC1
• Canonical SMILES: Cc1ccc(cc1)n1ccnc1N1CCNCC1
• InChI: InChI=1S/C14H18N4/c1-12-2-4-13(5-3-12)18-11-8-16-14(18)17-9-6-15-7-10-17/h2-5,8,11,15H,6-7,9-10H2,1H3
• InChIKey: WKCHMZRKOJXSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylphenyl)-1H-imidazol-2-yl]piperazine
• IUPAC Traditional name: 1-[1-(4-methylphenyl)imidazol-2-yl]piperazine
• Synonyms: 1-(1-p-Tolyl-1H-imidazol-2-yl)-piperazine

Database IDs

• MDL Number: MFCD09864162
• PubChem SID: 162101998
• PubChem CID: 45496551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6286367
• LogD (pH = 7.4): 0.83987087
• Log P: 2.3419
• Molar Refractivity: 83.7049 cm^3
• Polarizability: 28.499838 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.523

Product Information

• Purity: 95+%