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

• ChemBase ID: 283362
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: n1c(noc1CNC)C(OCC)C
• Canonical SMILES: CNCc1onc(n1)C(OCC)C
• InChI: InChI=1S/C8H15N3O2/c1-4-12-6(2)8-10-7(5-9-3)13-11-8/h6,9H,4-5H2,1-3H3
• InChIKey: XWAQCKUMXUNYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine
• Synonyms: {[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amine

Database IDs

• MDL Number: MFCD20316840
• PubChem SID: 180668893
• PubChem CID: 54595741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.908008
• LogD (pH = 7.4): 0.48263553
• Log P: 0.64075744
• Molar Refractivity: 49.5694 cm^3
• Polarizability: 18.743351 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.642

Product Information

• Purity: 95%