ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 33436
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(noc1C)CNCC
• Canonical SMILES: CCNCc1noc(n1)C
• InChI: InChI=1S/C6H11N3O/c1-3-7-4-6-8-5(2)10-9-6/h7H,3-4H2,1-2H3
• InChIKey: DZHVDMGWCAAKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• Synonyms: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine; N-[(5-Methyl-1,2,4-oxadiazol-3-yl)methyl]-ethanamine

Database IDs

• MDL Number: MFCD08691560
• PubChem SID: 160996743
• PubChem CID: 25219202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1718862
• LogD (pH = 7.4): 0.19735457
• Log P: 0.34583145
• Molar Refractivity: 38.6221 cm^3
• Polarizability: 14.278916 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false