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

• ChemBase ID: 312173
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1CCN)c1ccc(cc1)C
• Canonical SMILES: NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H13N3O/c1-8-2-4-9(5-3-8)11-13-10(6-7-12)15-14-11/h2-5H,6-7,12H2,1H3
• InChIKey: IAKNVFODBBNBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-82-6
• MDL Number: MFCD08691840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94588137
• LogD (pH = 7.4): 0.37218192
• Log P: 2.1380734
• Molar Refractivity: 69.6262 cm^3
• Polarizability: 22.6053 Å^3
• Polar Surface Area: 64.94 Å^2