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

• ChemBase ID: 143827
• Molecular Formular: C8H16ClN3O
• Molecular Mass: 205.68514
• Monoisotopic Mass: 205.09818983
• SMILES: CC(C)c1nc(no1)CCNC.Cl
• Canonical SMILES: CNCCc1noc(n1)C(C)C.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-6(2)8-10-7(11-12-8)4-5-9-3;/h6,9H,4-5H2,1-3H3;1H
• InChIKey: ZAIICTZAYUBGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071220
• PubChem SID: 162238044
• PubChem CID: 53398882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8846427
• LogD (pH = 7.4): -0.6139043
• Log P: 1.3724592
• Molar Refractivity: 47.7743 cm^3
• Polarizability: 17.867823 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H16ClN3O

DETAILS

Sigma Aldrich - CBR00862

Other Notes
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Legal Information
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