[2-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine

• ChemBase ID: 75874
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(n(c2ccccc2CN)cc1)C
• Canonical SMILES: NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C11H13N3/c1-9-13-6-7-14(9)11-5-3-2-4-10(11)8-12/h2-7H,8,12H2,1H3
• InChIKey: JCHDRPRQPSKZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(2-methylimidazol-1-yl)phenyl]methanamine
• Synonyms: 1-[2-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine; [2-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine; 2-(2-Methyl-1H-imidazol-1-yl)benzylamine 97%

Database IDs

• CAS Number: 876717-29-2
• MDL Number: MFCD07365240
• PubChem SID: 162040792
• PubChem CID: 6484215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9637814
• LogD (pH = 7.4): -1.3510919
• Log P: 0.9852435
• Molar Refractivity: 66.9205 cm^3
• Polarizability: 22.582384 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-48.5°C
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%