2-[(2-methyl-1H-imidazol-1-yl)methyl]aniline

• ChemBase ID: 307355
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ncc1)C)Cc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Cn1ccnc1C
• InChI: InChI=1S/C11H13N3/c1-9-13-6-7-14(9)8-10-4-2-3-5-11(10)12/h2-7H,8,12H2,1H3
• InChIKey: XHAMXDSRQGASLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methyl-1H-imidazol-1-yl)methyl]aniline
• IUPAC Traditional name: 2-[(2-methylimidazol-1-yl)methyl]aniline
• Synonyms: 2-[(2-methyl-1H-imidazol-1-yl)methyl]aniline; 2-((2-methyl-1h-imidazol-1-yl)methyl)benzenamine

Database IDs

• CAS Number: 915922-95-1
• MDL Number: MFCD08059948

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07514112
• LogD (pH = 7.4): 0.86643434
• Log P: 1.0970638
• Molar Refractivity: 57.6632 cm^3
• Polarizability: 21.405893 Å^3
• Polar Surface Area: 43.84 Å^2

PROPERTIES

Product Information

• Purity: 97%