3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]azetidine

• ChemBase ID: 45940
• Molecular Formular: C14H20BrNO
• Molecular Mass: 298.2187
• Monoisotopic Mass: 297.07282627
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Br)OC1CNC1
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OC1CNC1)(C)C
• InChI: InChI=1S/C14H20BrNO/c1-4-14(2,3)10-5-6-13(12(15)7-10)17-11-8-16-9-11/h5-7,11,16H,4,8-9H2,1-3H3
• InChIKey: HHEPWFRXFVFYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]azetidine
• Synonyms: 3-Azetidinyl 2-bromo-4-(tert-pentyl)phenyl ether

Database IDs

• MDL Number: MFCD13559893
• PubChem SID: 162050703
• PubChem CID: 53409694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2627678
• LogD (pH = 7.4): 2.921306
• Log P: 4.0977907
• Molar Refractivity: 73.8365 cm^3
• Polarizability: 29.163742 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