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

• ChemBase ID: 804232
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: C(Cc1oc(nn1)C(C)(C)C)N
• Canonical SMILES: NCCc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C8H15N3O/c1-8(2,3)7-11-10-6(12-7)4-5-9/h4-5,9H2,1-3H3
• InChIKey: VFEBDVRXQPRLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6398306
• LogD (pH = 7.4): -1.4934206
• Log P: 0.31323433
• Molar Refractivity: 47.6265 cm^3
• Polarizability: 17.869396 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%