3-(2-tert-butylphenoxy)azetidine

• ChemBase ID: 46014
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(c(C(C)(C)C)cccc1)OC1CNC1
• Canonical SMILES: CC(c1ccccc1OC1CNC1)(C)C
• InChI: InChI=1S/C13H19NO/c1-13(2,3)11-6-4-5-7-12(11)15-10-8-14-9-10/h4-7,10,14H,8-9H2,1-3H3
• InChIKey: UNMWTGOSPDTLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butylphenoxy)azetidine
• IUPAC Traditional name: 3-(2-tert-butylphenoxy)azetidine
• Synonyms: 3-[2-(tert-Butyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559937
• PubChem SID: 162050777
• PubChem CID: 53409530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.028907489
• LogD (pH = 7.4): 1.6761278
• Log P: 2.8844695
• Molar Refractivity: 61.6127 cm^3
• Polarizability: 24.63574 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false