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

• ChemBase ID: 45928
• Molecular Formular: C18H20BrNO
• Molecular Mass: 346.2615
• Monoisotopic Mass: 345.07282627
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CNC2)cc1)Br
• Canonical SMILES: Brc1cc(ccc1OC1CNC1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H20BrNO/c1-18(2,13-6-4-3-5-7-13)14-8-9-17(16(19)10-14)21-15-11-20-12-15/h3-10,15,20H,11-12H2,1-2H3
• InChIKey: HGOKBSQOFDNZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]azetidine
• Synonyms: 3-[2-Bromo-4-(1-methyl-1-phenylethyl)phenoxy]-azetidine

Database IDs

• MDL Number: MFCD13559881
• PubChem SID: 162050691
• PubChem CID: 53409535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.955298
• LogD (pH = 7.4): 3.6155472
• Log P: 4.787026
• Molar Refractivity: 99.8249 cm^3
• Polarizability: 35.036415 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