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

• ChemBase ID: 117093
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1c(c[nH]c1CNC)c1ccccc1
• Canonical SMILES: CNCc1[nH]cc(n1)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-12-8-11-13-7-10(14-11)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,13,14)
• InChIKey: LMAVLCDHNFUPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-phenyl-1H-imidazol-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(4-phenyl-1H-imidazol-2-yl)methyl]amine
• Synonyms: N-methyl-1-(4-phenyl-1H-imidazol-2-yl)methanamine dihydrochloride; methyl[(4-phenyl-1H-imidazol-2-yl)methyl]amine

Database IDs

• MDL Number: MFCD12106096
• PubChem SID: 162107110
• PubChem CID: 24971325

CALCULATED PROPERTIES

• Acid pKa: 12.954349
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0358564
• LogD (pH = 7.4): 0.69450897
• Log P: 1.5193667
• Molar Refractivity: 56.352 cm^3
• Polarizability: 23.378834 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Partition Coefficient: 1.377
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl