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

• ChemBase ID: 37827
• Molecular Formular: C12H14Cl3N3O2
• Molecular Mass: 338.61746
• Monoisotopic Mass: 337.01515974
• SMILES: n1oc(nc1CCNC)COc1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C12H13Cl2N3O2.ClH/c1-15-5-4-11-16-12(19-17-11)7-18-10-3-2-8(13)6-9(10)14;/h2-3,6,15H,4-5,7H2,1H3;1H
• InChIKey: XIZWHQWMTVRVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028338
• PubChem SID: 161001134
• PubChem CID: 46737026

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44985497
• LogD (pH = 7.4): 0.8330456
• Log P: 2.8033435
• Molar Refractivity: 74.1446 cm^3
• Polarizability: 28.382473 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