3-(2,4-di-tert-butylphenoxy)azetidine

• ChemBase ID: 45921
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: c1(c(OC2CNC2)ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(ccc1OC1CNC1)C(C)(C)C)(C)C
• InChI: InChI=1S/C17H27NO/c1-16(2,3)12-7-8-15(19-13-10-18-11-13)14(9-12)17(4,5)6/h7-9,13,18H,10-11H2,1-6H3
• InChIKey: RWCMNENISZVCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-di-tert-butylphenoxy)azetidine
• IUPAC Traditional name: 3-(2,4-di-tert-butylphenoxy)azetidine
• Synonyms: 3-[2,4-Di(tert-butyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559875
• PubChem SID: 162050684
• PubChem CID: 53409478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5686233
• LogD (pH = 7.4): 3.2127082
• Log P: 4.429526
• Molar Refractivity: 80.2786 cm^3
• Polarizability: 31.93739 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false