[2-(2-ethylphenoxy)ethyl][2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase ID: 748648
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c(c[nH]c1)CCNCCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCNCCc1c[nH]cn1
• InChI: InChI=1S/C15H21N3O/c1-2-13-5-3-4-6-15(13)19-10-9-16-8-7-14-11-17-12-18-14/h3-6,11-12,16H,2,7-10H2,1H3,(H,17,18)
• InChIKey: FMOROGUHTQKPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-ethylphenoxy)ethyl][2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC Traditional name: [2-(2-ethylphenoxy)ethyl][2-(1H-imidazol-4-yl)ethyl]amine
• Synonyms: 2-(2-ethylphenoxy)-N-[2-(1H-imidazol-4-yl)ethyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4018717
• LogD (pH = 7.4): 0.3272061
• Log P: 2.333649
• Molar Refractivity: 76.6324 cm^3
• Polarizability: 29.841333 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -2.04
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 8