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

• ChemBase ID: 312178
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(noc1CCN)c1ccc(cc1)OC
• Canonical SMILES: NCCc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H13N3O2/c1-15-9-4-2-8(3-5-9)11-13-10(6-7-12)16-14-11/h2-5H,6-7,12H2,1H3
• InChIKey: AQZACEUGSCZILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885953-52-6
• MDL Number: MFCD06738196

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6417977
• LogD (pH = 7.4): -0.32380208
• Log P: 1.4421823
• Molar Refractivity: 71.0482 cm^3
• Polarizability: 23.360674 Å^3
• Polar Surface Area: 74.17 Å^2