1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 284778
• Molecular Formular: C8H16ClN3O
• Molecular Mass: 205.68514
• Monoisotopic Mass: 205.09818983
• SMILES: n1c(onc1C(C)(C)C)C(N)C.Cl
• Canonical SMILES: CC(c1onc(n1)C(C)(C)C)N.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-5(9)6-10-7(11-12-6)8(2,3)4;/h5H,9H2,1-4H3;1H
• InChIKey: HFVKQKKEACYYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20731147
• PubChem SID: 180670309
• PubChem CID: 56811860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.066048086
• LogD (pH = 7.4): 1.6274328
• Log P: 1.9041879
• Molar Refractivity: 47.2952 cm^3
• Polarizability: 17.942467 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.351

Product Information

• Purity: 95%