tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride

• ChemBase ID: 54847
• Molecular Formular: C17H26ClN3O5
• Molecular Mass: 387.85844
• Monoisotopic Mass: 387.15609863
• SMILES: OC(CNC(C)(C)C)COc1c(OCc2onc(OC)n2)cccc1.Cl
• Canonical SMILES: COc1noc(n1)COc1ccccc1OCC(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C17H25N3O5.ClH/c1-17(2,3)18-9-12(21)10-23-13-7-5-6-8-14(13)24-11-15-19-16(22-4)20-25-15;/h5-8,12,18,21H,9-11H2,1-4H3;1H
• InChIKey: IQEOUWNTUSFDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride
• IUPAC Traditional name: tert-butyl(2-hydroxy-3-{2-[(3-methoxy-1,2,4-oxadiazol-5-yl)methoxy]phenoxy}propyl)amine hydrochloride
• Synonyms: 1-(tert-Butylamino)-3-{2-[(3-methoxy-1,2,4-oxadiaz ol-5-yl)methoxy]phenoxy}-2-propanol hydrochloride

Database IDs

• CAS Number: 158446-41-4
• MDL Number: MFCD18800420
• PubChem SID: 162059610
• PubChem CID: 133046

CALCULATED PROPERTIES

• Acid pKa: 14.0874195
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4883547
• LogD (pH = 7.4): -0.5944707
• Log P: 1.7139046
• Molar Refractivity: 92.4418 cm^3
• Polarizability: 35.844044 Å^3
• Polar Surface Area: 98.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false