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

• ChemBase ID: 55790
• Molecular Formular: C13H17Cl2N3O2
• Molecular Mass: 318.19898
• Monoisotopic Mass: 317.06978216
• SMILES: n1oc(nc1CCNC)COc1c(ccc(c1)C)Cl.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1cc(C)ccc1Cl.Cl
• InChI: InChI=1S/C13H16ClN3O2.ClH/c1-9-3-4-10(14)11(7-9)18-8-13-16-12(17-19-13)5-6-15-2;/h3-4,7,15H,5-6,8H2,1-2H3;1H
• InChIKey: VDXKIBSLAAKUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2-chloro-5-methylphenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[5-(2-chloro-5-methylphenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine hydrochloride
• Synonyms: (2-{5-[(2-Chloro-5-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD19442240
• PubChem SID: 162060553
• PubChem CID: 56604584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5142362
• LogD (pH = 7.4): 0.76866436
• Log P: 2.7389622
• Molar Refractivity: 74.381 cm^3
• Polarizability: 28.207531 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false