N-[(2-ethoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

• ChemBase ID: 349119
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(nc[nH]1)C)CN(C1CC1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(C1CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O/c1-3-21-17-7-5-4-6-14(17)10-20(15-8-9-15)11-16-13(2)18-12-19-16/h4-7,12,15H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: HYLZWRUURZFTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-N-[(5-methyl-3H-imidazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-(2-ethoxybenzyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.055174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56537795
• LogD (pH = 7.4): 2.0314908
• Log P: 2.2367182
• Molar Refractivity: 85.0601 cm^3
• Polarizability: 32.86801 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -2.49