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

• ChemBase ID: 58272
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(onc1CN)C(C)C
• Canonical SMILES: NCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)6-8-5(3-7)9-10-6/h4H,3,7H2,1-2H3
• InChIKey: XGPRUICIGLRGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: (5-isopropyl-1,2,4-oxadiazol-3-yl)methanamine
• Synonyms: [(5-Isopropyl-1,2,4-oxadiazol-3-yl)methyl]amine; 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)methanamine

Database IDs

• MDL Number: MFCD09971174
• PubChem SID: 162063035
• PubChem CID: 17604995

CALCULATED PROPERTIES

• Log P: 0.78977793
• Molar Refractivity: 38.3003 cm^3
• Polarizability: 14.2784395 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.16276
• LogD (pH = 7.4): 0.45146394

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false