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

• ChemBase ID: 114854
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(C(c2c(OC)cccc2)N)n(ccn1)C
• Canonical SMILES: COc1ccccc1C(c1nccn1C)N
• InChI: InChI=1S/C12H15N3O/c1-15-8-7-14-12(15)11(13)9-5-3-4-6-10(9)16-2/h3-8,11H,13H2,1-2H3
• InChIKey: WIKNLIGHOXHKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (2-methoxyphenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: [(2-Methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methyl]amine; (2-methoxyphenyl)(1-methyl-1H-imidazol-2-yl)methylamine

Database IDs

• MDL Number: MFCD07838410
• PubChem SID: 162099696
• PubChem CID: 16227049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6105026
• LogD (pH = 7.4): 0.8345733
• Log P: 1.0561448
• Molar Refractivity: 62.531 cm^3
• Polarizability: 24.375439 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Partition Coefficient: 1.185
• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%; 95+%