3-(4-tert-butyl-2-methylphenoxy)azetidine

• ChemBase ID: 45930
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(c(cc(C(C)(C)C)cc1)C)OC1CNC1
• Canonical SMILES: Cc1cc(ccc1OC1CNC1)C(C)(C)C
• InChI: InChI=1S/C14H21NO/c1-10-7-11(14(2,3)4)5-6-13(10)16-12-8-15-9-12/h5-7,12,15H,8-9H2,1-4H3
• InChIKey: ZUADZTMYFYEQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butyl-2-methylphenoxy)azetidine
• IUPAC Traditional name: 3-(4-tert-butyl-2-methylphenoxy)azetidine
• Synonyms: 3-[4-(tert-Butyl)-2-methylphenoxy]azetidine

Database IDs

• MDL Number: MFCD13559883
• PubChem SID: 162050693
• PubChem CID: 53409560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5327619
• LogD (pH = 7.4): 2.1743062
• Log P: 3.3978908
• Molar Refractivity: 66.6539 cm^3
• Polarizability: 26.401371 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