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

• ChemBase ID: 307582
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1c(noc1CC(C)C)CN
• Canonical SMILES: NCc1noc(n1)CC(C)C
• InChI: InChI=1S/C7H13N3O/c1-5(2)3-7-9-6(4-8)10-11-7/h5H,3-4,8H2,1-2H3
• InChIKey: UOJIATXXMLNFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691627

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9719217
• LogD (pH = 7.4): 0.64258474
• Log P: 0.9812864
• Molar Refractivity: 42.8754 cm^3
• Polarizability: 16.109623 Å^3
• Polar Surface Area: 64.94 Å^2