methyl({[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl})amine

• ChemBase ID: 267932
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(nc([nH]c1C)CNC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CNCc1nc(c([nH]1)C)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N4O2/c1-8-12(15-11(14-8)7-13-2)9-4-3-5-10(6-9)16(17)18/h3-6,13H,7H2,1-2H3,(H,14,15)
• InChIKey: IINAFRPXRRVLDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[4-methyl-5-(3-nitrophenyl)-3H-imidazol-2-yl]methyl})amine
• Synonyms: methyl({[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl})amine

Database IDs

• MDL Number: MFCD12106024
• PubChem SID: 164323842
• PubChem CID: 43651402

CALCULATED PROPERTIES

• Acid pKa: 13.153267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9107121
• LogD (pH = 7.4): 0.814567
• Log P: 1.6589123
• Molar Refractivity: 68.8264 cm^3
• Polarizability: 26.916758 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%