[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase ID: 306598
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1c(noc1CN)CC(C)C
• Canonical SMILES: NCc1onc(n1)CC(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)3-6-9-7(4-8)11-10-6/h5H,3-4,8H2,1-2H3
• InChIKey: ROQUXAGNSSNHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methanamine
• Synonyms: 1-(3-isobutyl-1,2,4-oxadiazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD08691424

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6378562
• LogD (pH = 7.4): 0.7982833
• Log P: 0.9812864
• Molar Refractivity: 42.8754 cm^3
• Polarizability: 16.109259 Å^3
• Polar Surface Area: 64.94 Å^2

PROPERTIES

Product Information

• Purity: 98%