methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride

• ChemBase ID: 38150
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: o1c(CNC)nc(n1)CCC.Cl
• Canonical SMILES: CCCc1noc(n1)CNC.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-3-4-6-9-7(5-8-2)11-10-6;/h8H,3-5H2,1-2H3;1H
• InChIKey: MVCRTJIBYKYAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• Synonyms: N-Methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)-methanamine hydrochloride; N-Methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12028453
• PubChem SID: 161001457
• PubChem CID: 46737071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5229413
• LogD (pH = 7.4): 0.89415723
• Log P: 1.0652565
• Molar Refractivity: 43.1014 cm^3
• Polarizability: 16.109282 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H14ClN3O

DETAILS

Sigma Aldrich - CBR00800

Other Notes
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Legal Information
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