{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amine

• ChemBase ID: 91175
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1cn(c2ccc(cc2)CNC)cc1
• Canonical SMILES: CNCc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C11H13N3/c1-12-8-10-2-4-11(5-3-10)14-7-6-13-9-14/h2-7,9,12H,8H2,1H3
• InChIKey: VZIBQMZVUZDSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)amine
• Synonyms: N-[4-(1H-Imidazol-1-yl)benzyl]-N-methylamine 90%; N-[4-(1H-imidazol-1-yl)benzyl]-N-methylamine

Database IDs

• CAS Number: 179873-45-1
• MDL Number: MFCD07772795
• PubChem SID: 162077879
• PubChem CID: 7157371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3585117
• LogD (pH = 7.4): -1.5707157
• Log P: 0.7864
• Molar Refractivity: 67.2544 cm^3
• Polarizability: 22.662048 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%