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

• ChemBase ID: 121661
• Molecular Formular: C11H14ClN3O2
• Molecular Mass: 255.70076
• Monoisotopic Mass: 255.07745438
• SMILES: n1c(noc1CCN)c1ccc(cc1)OC.Cl
• Canonical SMILES: NCCc1onc(n1)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c1-15-9-4-2-8(3-5-9)11-13-10(6-7-12)16-14-11;/h2-5H,6-7,12H2,1H3;1H
• InChIKey: VDJOWIOAVCZFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216014
• PubChem CID: 44667322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6417975
• LogD (pH = 7.4): -0.32380208
• Log P: 1.4421823
• Molar Refractivity: 71.0482 cm^3
• Polarizability: 23.360674 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl