5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyaniline

• ChemBase ID: 31883
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(oc(n1)CC)c1cc(c(cc1)OC)N
• Canonical SMILES: CCc1nnc(o1)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C11H13N3O2/c1-3-10-13-14-11(16-10)7-4-5-9(15-2)8(12)6-7/h4-6H,3,12H2,1-2H3
• InChIKey: FMJNFZPZRITRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyaniline
• IUPAC Traditional name: 5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyaniline
• Synonyms: 5-(5-Ethyl-[1,3,4]oxadiazol-2-yl)-2-methoxy-phenylamine; 5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyaniline

Database IDs

• CAS Number: 954326-01-3
• MDL Number: MFCD09864539
• PubChem SID: 160995190
• PubChem CID: 17723767

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8146364
• LogD (pH = 7.4): 0.8164362
• Log P: 0.8164591
• Molar Refractivity: 72.3164 cm^3
• Polarizability: 22.984112 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false