1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethan-1-amine

• ChemBase ID: 309061
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(oc(nn1)C(C)C)C(N)C
• Canonical SMILES: CC(c1nnc(o1)C(N)C)C
• InChI: InChI=1S/C7H13N3O/c1-4(2)6-9-10-7(11-6)5(3)8/h4-5H,8H2,1-3H3
• InChIKey: MMWQIUOZTOZYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethanamine
• Synonyms: 1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD09883879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8019643
• LogD (pH = 7.4): -0.22063401
• Log P: 0.088971525
• Molar Refractivity: 42.92 cm^3
• Polarizability: 16.109083 Å^3
• Polar Surface Area: 64.94 Å^2