(3,5-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanamine

• ChemBase ID: 252077
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: c1(n(ccn1)C)C(c1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(cc(c1)OC)C(c1nccn1C)N
• InChI: InChI=1S/C13H17N3O2/c1-16-5-4-15-13(16)12(14)9-6-10(17-2)8-11(7-9)18-3/h4-8,12H,14H2,1-3H3
• InChIKey: BCTNOSQPAZUHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methanamine
• IUPAC Traditional name: (3,5-dimethoxyphenyl)(1-methylimidazol-2-yl)methanamine
• Synonyms: (3,5-dimethoxyphenyl)(1-methyl-1H-imidazol-2-yl)methylamine

Database IDs

• MDL Number: MFCD07850254
• PubChem SID: 164307987
• PubChem CID: 16227091

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.096758
• LogD (pH = 7.4): 0.4996582
• Log P: 0.8984736
• Molar Refractivity: 68.9942 cm^3
• Polarizability: 26.892439 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.295

Product Information

• Purity: 95%