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

• ChemBase ID: 307160
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1c(onc1C(C)C)C(N)C
• Canonical SMILES: CC(c1noc(n1)C(N)C)C
• InChI: InChI=1S/C7H13N3O/c1-4(2)6-9-7(5(3)8)11-10-6/h4-5H,8H2,1-3H3
• InChIKey: YKCAYAQNJASPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-50-0
• MDL Number: MFCD09055302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5249373
• LogD (pH = 7.4): 1.036984
• Log P: 1.3142737
• Molar Refractivity: 42.7942 cm^3
• Polarizability: 16.108908 Å^3
• Polar Surface Area: 64.94 Å^2