3-[(4-tert-butylphenyl)methoxy]azetidine

• ChemBase ID: 45989
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(OCc2ccc(C(C)(C)C)cc2)C1
• Canonical SMILES: CC(c1ccc(cc1)COC1CNC1)(C)C
• InChI: InChI=1S/C14H21NO/c1-14(2,3)12-6-4-11(5-7-12)10-16-13-8-15-9-13/h4-7,13,15H,8-10H2,1-3H3
• InChIKey: ZGSBOOPOQUVWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-tert-butylphenyl)methoxy]azetidine
• IUPAC Traditional name: 3-[(4-tert-butylphenyl)methoxy]azetidine
• Synonyms: 3-{[4-(tert-Butyl)benzyl]oxy}azetidine

Database IDs

• MDL Number: MFCD11875570
• PubChem SID: 162050752
• PubChem CID: 53409627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0367202
• LogD (pH = 7.4): 1.5362545
• Log P: 2.9179175
• Molar Refractivity: 66.7166 cm^3
• Polarizability: 26.491755 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