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

• ChemBase ID: 117091
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(c[nH]c1CN)c1ccc(cc1)C
• Canonical SMILES: NCc1[nH]cc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H13N3/c1-8-2-4-9(5-3-8)10-7-13-11(6-12)14-10/h2-5,7H,6,12H2,1H3,(H,13,14)
• InChIKey: RRTFBILUUADTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylphenyl)-1H-imidazol-2-yl]methanamine
• IUPAC Traditional name: [4-(4-methylphenyl)-1H-imidazol-2-yl]methanamine
• Synonyms: {[4-(4-methylphenyl)-1H-imidazol-2-yl]methyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107109
• PubChem CID: 43649266

CALCULATED PROPERTIES

• Acid pKa: 13.021893
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8830416
• LogD (pH = 7.4): 0.80423707
• Log P: 1.6002078
• Molar Refractivity: 56.6186 cm^3
• Polarizability: 23.295374 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.15

Product Information

• Purity: 95+%
• Salt Data: 2 HCl