3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]azetidine

• ChemBase ID: 46059
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: C(c1ccc(OC2CNC2)cc1)(CC(C)(C)C)(C)C
• Canonical SMILES: CC(CC(c1ccc(cc1)OC1CNC1)(C)C)(C)C
• InChI: InChI=1S/C17H27NO/c1-16(2,3)12-17(4,5)13-6-8-14(9-7-13)19-15-10-18-11-15/h6-9,15,18H,10-12H2,1-5H3
• InChIKey: AMQAEMXSVAJUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]azetidine
• IUPAC Traditional name: 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]azetidine
• Synonyms: 3-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]azetidine

Database IDs

• MDL Number: MFCD13559963
• PubChem SID: 162050822
• PubChem CID: 53409555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.503186
• LogD (pH = 7.4): 3.1492856
• Log P: 4.360673
• Molar Refractivity: 79.8384 cm^3
• Polarizability: 32.018787 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false