{[4-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)amine

• ChemBase ID: 117072
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(c[nH]c1CNC)c1ccc(cc1)OC
• Canonical SMILES: CNCc1[nH]cc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H15N3O/c1-13-8-12-14-7-11(15-12)9-3-5-10(16-2)6-4-9/h3-7,13H,8H2,1-2H3,(H,14,15)
• InChIKey: CAHGSGRKZWBQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107170
• PubChem CID: 43651435

CALCULATED PROPERTIES

• Acid pKa: 13.05408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1957636
• LogD (pH = 7.4): 0.53442943
• Log P: 1.3616955
• Molar Refractivity: 62.8152 cm^3
• Polarizability: 25.845999 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.333

Product Information

• Purity: 95+%
• Salt Data: 2 HCl