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

• ChemBase ID: 33438
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: n1c(noc1CC(C)C)CNCC
• Canonical SMILES: CCNCc1noc(n1)CC(C)C
• InChI: InChI=1S/C9H17N3O/c1-4-10-6-8-11-9(13-12-8)5-7(2)3/h7,10H,4-6H2,1-3H3
• InChIKey: DXTPMUYJHKFJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915925-33-6
• MDL Number: MFCD08691630
• PubChem SID: 160996745
• PubChem CID: 25219203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20894215
• LogD (pH = 7.4): 1.5756077
• Log P: 1.7229713
• Molar Refractivity: 52.3986 cm^3
• Polarizability: 19.779337 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