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

• ChemBase ID: 115410
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(oc(n1)CC)c1ccc(N)cc1
• Canonical SMILES: CCc1nnc(o1)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O/c1-2-9-12-13-10(14-9)7-3-5-8(11)6-4-7/h3-6H,2,11H2,1H3
• InChIKey: WJPFPDSWCZPQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline
• IUPAC Traditional name: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline
• Synonyms: 4-(5-ethyl-1,3,4-oxadiazol-2-yl)aniline; [4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]amine

Database IDs

• MDL Number: MFCD01599171
• PubChem SID: 162100283
• PubChem CID: 12056868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97361046
• LogD (pH = 7.4): 0.97412384
• Log P: 0.9741304
• Molar Refractivity: 65.8532 cm^3
• Polarizability: 20.45293 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 2.369
• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%