2-methyl-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 268889
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(c2c(c(ccc2)C)N)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1cccc(c1N)C)C
• InChI: InChI=1S/C12H15N3O/c1-7(2)11-14-12(16-15-11)9-6-4-5-8(3)10(9)13/h4-7H,13H2,1-3H3
• InChIKey: SVEYVRHGDODIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
• IUPAC Traditional name: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-6-methylaniline
• Synonyms: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-6-methylaniline

Database IDs

• MDL Number: MFCD11122589
• PubChem SID: 164324799
• PubChem CID: 29555279

CALCULATED PROPERTIES

• Acid pKa: 19.941343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2615979
• LogD (pH = 7.4): 3.2617033
• Log P: 3.2617047
• Molar Refractivity: 75.3431 cm^3
• Polarizability: 24.061464 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.095

Product Information

• Purity: 95%