N-{2-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}aniline

• ChemBase ID: 671743
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c2c(OC)cccc2OC)n(ccn1)CCNc1ccccc1
• Canonical SMILES: COc1cccc(c1c1nccn1CCNc1ccccc1)OC
• InChI: InChI=1S/C19H21N3O2/c1-23-16-9-6-10-17(24-2)18(16)19-21-12-14-22(19)13-11-20-15-7-4-3-5-8-15/h3-10,12,14,20H,11,13H2,1-2H3
• InChIKey: NIQLFXDTIMSJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}aniline
• IUPAC Traditional name: N-{2-[2-(2,6-dimethoxyphenyl)imidazol-1-yl]ethyl}aniline
• Synonyms: N-{2-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7306666
• LogD (pH = 7.4): 3.056042
• Log P: 3.0623786
• Molar Refractivity: 106.2203 cm^3
• Polarizability: 36.798077 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.45
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7