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

• ChemBase ID: 262998
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(noc1C(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1noc(n1)C(C)(C)C
• InChI: InChI=1S/C12H15N3O/c1-12(2,3)11-14-10(15-16-11)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
• InChIKey: YZTPLJDEDDWRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12191342
• PubChem SID: 164318908
• PubChem CID: 12056873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3511443
• LogD (pH = 7.4): 3.3518035
• Log P: 3.351812
• Molar Refractivity: 74.9287 cm^3
• Polarizability: 24.133108 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.202

Product Information

• Purity: 95%