dimethyl({2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl})amine

• ChemBase ID: 276909
• Molecular Formular: C16H26BNO3
• Molecular Mass: 291.19354
• Monoisotopic Mass: 291.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(OCCN(C)C)ccc1
• Canonical SMILES: CN(CCOc1cccc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H26BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-7-9-14(12-13)19-11-10-18(5)6/h7-9,12H,10-11H2,1-6H3
• InChIKey: QEVHVNXLEMJPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl})amine
• IUPAC Traditional name: dimethyl({2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl})amine
• Synonyms: dimethyl({2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl})amine

Database IDs

• MDL Number: MFCD09746202
• PubChem SID: 164332819
• PubChem CID: 54594420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48631603
• LogD (pH = 7.4): 2.26733
• Log P: 3.6268
• Molar Refractivity: 80.1954 cm^3
• Polarizability: 33.573006 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%