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

• ChemBase ID: 17476
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(c2nc(on2)C(C)N)c(cccc1)C
• Canonical SMILES: Cc1ccccc1c1noc(n1)C(N)C
• InChI: InChI=1S/C11H13N3O/c1-7-5-3-4-6-9(7)10-13-11(8(2)12)15-14-10/h3-6,8H,12H2,1-2H3
• InChIKey: QNDHHFVHVWUZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883547-38-4
• MDL Number: MFCD07186488
• PubChem SID: 160980783
• PubChem CID: 3162718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64017713
• LogD (pH = 7.4): 2.1982749
• Log P: 2.471789
• Molar Refractivity: 69.4207 cm^3
• Polarizability: 22.685125 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false