[2-(3-methylphenyl)-1H-imidazol-5-yl]methanamine

• ChemBase ID: 803430
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: C(N)c1[nH]c(nc1)c1cc(ccc1)C
• Canonical SMILES: NCc1cnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C11H13N3/c1-8-3-2-4-9(5-8)11-13-7-10(6-12)14-11/h2-5,7H,6,12H2,1H3,(H,13,14)
• InChIKey: HOKLQCQWRYOXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methylphenyl)-1H-imidazol-5-yl]methanamine
• IUPAC Traditional name: [2-(3-methylphenyl)-3H-imidazol-4-yl]methanamine
• Synonyms: 1-[2-(3-METHYLPHENYL)-1H-IMIDAZOL-5-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.91309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5700011
• LogD (pH = 7.4): 0.082157075
• Log P: 1.438737
• Molar Refractivity: 67.5065 cm^3
• Polarizability: 22.574968 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%