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

• ChemBase ID: 33435
• Molecular Formular: C7H14ClN3O
• Molecular Mass: 191.65856
• Monoisotopic Mass: 191.08253976
• SMILES: n1c(noc1C)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1noc(n1)C)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-5(2)8-4-7-9-6(3)11-10-7;/h5,8H,4H2,1-3H3;1H
• InChIKey: ZSCJCNNIVVZQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026789
• PubChem SID: 160996742
• PubChem CID: 46736904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8334143
• LogD (pH = 7.4): 0.58470213
• Log P: 0.75632596
• Molar Refractivity: 43.0409 cm^3
• Polarizability: 16.109936 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false