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

• ChemBase ID: 312187
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(onc1c1ccc(cc1)C)C(N)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(N)C
• InChI: InChI=1S/C11H13N3O/c1-7-3-5-9(6-4-7)10-13-11(8(2)12)15-14-10/h3-6,8H,12H2,1-2H3
• InChIKey: DQVGKSKROOPQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-88-2
• MDL Number: MFCD08691844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6399146
• LogD (pH = 7.4): 2.198145
• Log P: 2.471789
• Molar Refractivity: 69.4207 cm^3
• Polarizability: 22.684008 Å^3
• Polar Surface Area: 64.94 Å^2