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

• ChemBase ID: 235662
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(onc1CC)c1cc(c(cc1)C)N
• Canonical SMILES: CCc1noc(n1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C11H13N3O/c1-3-10-13-11(15-14-10)8-5-4-7(2)9(12)6-8/h4-6H,3,12H2,1-2H3
• InChIKey: KFSGAUZHNXGSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11115049
• PubChem SID: 164291572
• PubChem CID: 28106985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7237039
• LogD (pH = 7.4): 2.7250261
• Log P: 2.725043
• Molar Refractivity: 70.7686 cm^3
• Polarizability: 22.219307 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%