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

• ChemBase ID: 803180
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: C(Cc1onc(n1)C(C)(C)C)N
• Canonical SMILES: NCCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C8H15N3O/c1-8(2,3)7-10-6(4-5-9)12-11-7/h4-5,9H2,1-3H3
• InChIKey: XDYOLMKJSWPLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine
• Synonyms: 2-(3-TERT-BUTYL-1,2,4-OXADIAZOL-5-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5149232
• LogD (pH = 7.4): -0.2007685
• Log P: 1.5704725
• Molar Refractivity: 47.5007 cm^3
• Polarizability: 17.867579 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%