3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 312162
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(noc1c1cc(N)ccc1)c1c(C)cccc1
• Canonical SMILES: Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C15H13N3O/c1-10-5-2-3-8-13(10)14-17-15(19-18-14)11-6-4-7-12(16)9-11/h2-9H,16H2,1H3
• InChIKey: IGMJMEQGMYPTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
• Synonyms: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline

Database IDs

• CAS Number: 915920-56-8
• MDL Number: MFCD08691836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9172876
• LogD (pH = 7.4): 3.919386
• Log P: 3.9194129
• Molar Refractivity: 96.9284 cm^3
• Polarizability: 28.919079 Å^3
• Polar Surface Area: 64.94 Å^2