1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 312164
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n1c(onc1c1cc(c(cc1)OC)OC)C(N)C
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)C(N)C
• InChI: InChI=1S/C12H15N3O3/c1-7(13)12-14-11(15-18-12)8-4-5-9(16-2)10(6-8)17-3/h4-7H,13H2,1-3H3
• InChIKey: HRQXSLMHBPRPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

Database IDs

• MDL Number: MFCD08691837

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25182927
• LogD (pH = 7.4): 1.3062842
• Log P: 1.5798136
• Molar Refractivity: 77.3059 cm^3
• Polarizability: 25.971558 Å^3
• Polar Surface Area: 83.4 Å^2