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

• ChemBase ID: 45945
• Molecular Formular: C18H20ClNO
• Molecular Mass: 301.8105
• Monoisotopic Mass: 301.12334195
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CNC2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OC1CNC1)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H20ClNO/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: HBCAYGVHSUNICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559898
• PubChem SID: 162050708
• PubChem CID: 56829603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7950822
• LogD (pH = 7.4): 3.4576197
• Log P: 4.6223183
• Molar Refractivity: 97.0069 cm^3
• Polarizability: 34.25557 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