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

• ChemBase ID: 804231
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: C(Cc1oc(nn1)C(C)C)N
• Canonical SMILES: NCCc1nnc(o1)C(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)7-10-9-6(11-7)3-4-8/h5H,3-4,8H2,1-2H3
• InChIKey: LAUHQZLJBFOKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.196283
• LogD (pH = 7.4): -2.0518541
• Log P: -0.24277999
• Molar Refractivity: 43.1255 cm^3
• Polarizability: 16.036545 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%