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

• ChemBase ID: 90577
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: NC(c1ccccc1)c1nccn1C
• Canonical SMILES: Cn1ccnc1C(c1ccccc1)N
• InChI: InChI=1S/C11H13N3/c1-14-8-7-13-11(14)10(12)9-5-3-2-4-6-9/h2-8,10H,12H2,1H3
• InChIKey: NXDJOGFBTIDOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)(phenyl)methanamine
• IUPAC Traditional name: (1-methylimidazol-2-yl)(phenyl)methanamine
• Synonyms: 1-(1-Methyl-1H-imidazol-2-yl)-1-phenylmethylamine; alpha-(1-Methyl-1H-imidazol-2-yl)benzylamine; 2-[Amino(phenyl)methyl]-1-methyl-1H-imidazole; 1-(1-methyl-1H-imidazol-2-yl)-1-phenylmethanamine; (1-methyl-1H-imidazol-2-yl)(phenyl)methylamine; (1-methyl-1H-imidazol-2-yl)(phenyl)methanamine

Database IDs

• CAS Number: 871565-28-5
• MDL Number: MFCD07686049
• PubChem SID: 162077373
• PubChem CID: 16226802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90222114
• LogD (pH = 7.4): 0.7286347
• Log P: 1.2138162
• Molar Refractivity: 56.0678 cm^3
• Polarizability: 21.873526 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -14°C; 51 - 53°C
• Hydrophobicity(logP): 0.287

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%