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

• ChemBase ID: 312204
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(c2c(N)cccc2)onc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1ccccc1N
• InChI: InChI=1S/C15H13N3O/c1-10-6-8-11(9-7-10)14-17-15(19-18-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3
• InChIKey: JALBXPKLIIMPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58589-02-9
• MDL Number: MFCD08691851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9192598
• LogD (pH = 7.4): 3.919411
• Log P: 3.9194129
• Molar Refractivity: 96.9284 cm^3
• Polarizability: 28.917664 Å^3
• Polar Surface Area: 64.94 Å^2