2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)aniline

• ChemBase ID: 308726
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(oc(n1)C)c1cc(c(cc1)C)N
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C10H11N3O/c1-6-3-4-8(5-9(6)11)10-13-12-7(2)14-10/h3-5H,11H2,1-2H3
• InChIKey: RKJBPLCETAIKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 796070-75-2
• MDL Number: MFCD11505324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7856499
• LogD (pH = 7.4): 0.78699875
• Log P: 0.787016
• Molar Refractivity: 66.2675 cm^3
• Polarizability: 20.379631 Å^3
• Polar Surface Area: 64.94 Å^2