1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 236431
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1c(onc1CCOc1ccccc1)C(N)C
• Canonical SMILES: CC(c1onc(n1)CCOc1ccccc1)N
• InChI: InChI=1S/C12H15N3O2/c1-9(13)12-14-11(15-17-12)7-8-16-10-5-3-2-4-6-10/h2-6,9H,7-8,13H2,1H3
• InChIKey: JGTUZBLKRGXTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 1-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD11122441
• PubChem SID: 164292341
• PubChem CID: 43105695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030385775
• LogD (pH = 7.4): 1.5309026
• Log P: 1.8075621
• Molar Refractivity: 64.2543 cm^3
• Polarizability: 24.528475 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.541

Product Information

• Purity: 95%