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

• ChemBase ID: 33446
• Molecular Formular: C7H14ClN3O2
• Molecular Mass: 207.65796
• Monoisotopic Mass: 207.07745438
• SMILES: n1c(noc1CNCC)COC.Cl
• Canonical SMILES: COCc1noc(n1)CNCC.Cl
• InChI: InChI=1S/C7H13N3O2.ClH/c1-3-8-4-7-9-6(5-11-2)10-12-7;/h8H,3-5H2,1-2H3;1H
• InChIKey: SMPQGAUCXROLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride
• IUPAC Traditional name: ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amine hydrochloride
• Synonyms: N-{[3-(Methoxymethyl)-1,2,4-oxadiazol-5-yl]-methyl}ethanamine hydrochloride

Database IDs

• MDL Number: MFCD12026791
• PubChem SID: 160996753
• PubChem CID: 46736905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4958905
• LogD (pH = 7.4): -0.063130885
• Log P: 0.116261646
• Molar Refractivity: 45.0755 cm^3
• Polarizability: 16.916162 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false