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

• ChemBase ID: 261043
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(onc1C)c1cc(c(cc1)N)C
• Canonical SMILES: Cc1noc(n1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C10H11N3O/c1-6-5-8(3-4-9(6)11)10-12-7(2)13-14-10/h3-5H,11H2,1-2H3
• InChIKey: AQCBHISMHDHKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11121317
• PubChem SID: 164316953
• PubChem CID: 29299542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0758102
• LogD (pH = 7.4): 2.0760698
• Log P: 2.0760732
• Molar Refractivity: 66.1417 cm^3
• Polarizability: 20.375093 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%