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

• ChemBase ID: 33439
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: n1c(noc1CCC)CNCC
• Canonical SMILES: CCNCc1noc(n1)CCC
• InChI: InChI=1S/C8H15N3O/c1-3-5-8-10-7(11-12-8)6-9-4-2/h9H,3-6H2,1-2H3
• InChIKey: IGUZZOYJAYHHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915925-27-8
• MDL Number: MFCD08691625
• PubChem SID: 160996746
• PubChem CID: 25219204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09945113
• LogD (pH = 7.4): 1.2675376
• Log P: 1.4150406
• Molar Refractivity: 47.85 cm^3
• Polarizability: 17.943455 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false