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

• ChemBase ID: 117073
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: n1c(c[nH]c1CNC)c1ccc(cc1)C
• Canonical SMILES: CNCc1[nH]cc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H15N3/c1-9-3-5-10(6-4-9)11-7-14-12(15-11)8-13-2/h3-7,13H,8H2,1-2H3,(H,14,15)
• InChIKey: KWGOVLASVBWYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107102
• PubChem CID: 43651470

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.52383614
• LogD (pH = 7.4): 1.2064222
• Log P: 2.032788
• Molar Refractivity: 61.3932 cm^3
• Polarizability: 25.142366 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.017108
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Partition Coefficient: 1.675

Product Information

• Purity: 95+%
• Salt Data: 2 HCl