diethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine

• ChemBase ID: 291082
• Molecular Formular: C17H28BNO2
• Molecular Mass: 289.22072
• Monoisotopic Mass: 289.22130954
• SMILES: CCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-9-11-15(12-10-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
• InChIKey: VPXPXAUWTQPYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: diethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• Synonyms: N-Ethyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine

Database IDs

• CAS Number: 1012785-44-2
• PubChem SID: 180676613
• PubChem CID: 56737682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0247092
• LogD (pH = 7.4): 2.6834915
• Log P: 4.4723
• Molar Refractivity: 83.753 cm^3
• Polarizability: 34.760735 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%