3-(3-tert-butylphenoxy)azetidine

• ChemBase ID: 46035
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(C(C)(C)C)cc(OC2CNC2)ccc1
• Canonical SMILES: CC(c1cccc(c1)OC1CNC1)(C)C
• InChI: InChI=1S/C13H19NO/c1-13(2,3)10-5-4-6-11(7-10)15-12-8-14-9-12/h4-7,12,14H,8-9H2,1-3H3
• InChIKey: KNUBXYPUEMLXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559948
• PubChem SID: 162050798
• PubChem CID: 53409549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.031379845
• LogD (pH = 7.4): 1.680024
• Log P: 2.8844695
• Molar Refractivity: 61.6127 cm^3
• Polarizability: 24.63479 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