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

• ChemBase ID: 238297
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1c(onc1c1ccc(cc1)CC)C(N)C.Cl
• Canonical SMILES: CCc1ccc(cc1)c1noc(n1)C(N)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-3-9-4-6-10(7-5-9)11-14-12(8(2)13)16-15-11;/h4-8H,3,13H2,1-2H3;1H
• InChIKey: NAHHSQPLPDXLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375368
• PubChem SID: 164294207
• PubChem CID: 71756139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0601659
• LogD (pH = 7.4): 2.61839
• Log P: 2.892028
• Molar Refractivity: 74.0217 cm^3
• Polarizability: 24.526663 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%