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

• ChemBase ID: 45941
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: c1(c(cc(C(CC)(C)C)cc1)Cl)OC1CNC1
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OC1CNC1)(C)C
• InChI: InChI=1S/C14H20ClNO/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: KYCBHDNVJWZBSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]azetidine
• Synonyms: 3-[2-Chloro-4-(tert-pentyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559894
• PubChem SID: 162050704
• PubChem CID: 53409546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.102562
• LogD (pH = 7.4): 2.7634313
• Log P: 3.9330828
• Molar Refractivity: 71.0185 cm^3
• Polarizability: 28.335842 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