[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine

• ChemBase ID: 34581
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1cn(c(n1)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C11H13N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,8,12H2,1H3
• InChIKey: JOMOQABDRBJMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methyl-1H-imidazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(2-methylimidazol-1-yl)phenyl]methanamine
• Synonyms: 1-[4-(2-Methyl-1H-imidazol-1-yl)phenyl]methanamine; 4-(2-methyl-1H-imidazol-1-yl)benzylamine; 4-(2-Methyl-1H-imidazol-1-yl)benzylamine 95%

Database IDs

• CAS Number: 883291-45-0
• MDL Number: MFCD06617944
• PubChem SID: 160997888
• PubChem CID: 4913134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9582524
• LogD (pH = 7.4): -1.2781932
• Log P: 0.9852435
• Molar Refractivity: 66.9205 cm^3
• Polarizability: 22.581057 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90.5-91.5°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%