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

• ChemBase ID: 312212
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(onc1c1ccc(cc1)OC)C(N)C
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)C(N)C
• InChI: InChI=1S/C11H13N3O2/c1-7(12)11-13-10(14-16-11)8-3-5-9(15-2)6-4-8/h3-7H,12H2,1-2H3
• InChIKey: NVQPHUMPAJNSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.056077972
• LogD (pH = 7.4): 1.5022038
• Log P: 1.7758977
• Molar Refractivity: 70.8427 cm^3
• Polarizability: 23.437872 Å^3
• Polar Surface Area: 74.17 Å^2