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

• ChemBase ID: 307377
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1c(onc1CCN)C(C)C
• Canonical SMILES: NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)7-9-6(3-4-8)10-11-7/h5H,3-4,8H2,1-2H3
• InChIKey: WYKZLECSHGWAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915702-29-3
• MDL Number: MFCD11584196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1225464
• LogD (pH = 7.4): -0.8609681
• Log P: 0.9805583
• Molar Refractivity: 42.9997 cm^3
• Polarizability: 16.034662 Å^3
• Polar Surface Area: 64.94 Å^2