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

• ChemBase ID: 297784
• Molecular Formular: C17H28BNO2
• Molecular Mass: 289.22072
• Monoisotopic Mass: 289.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNC(C)(C)C
• Canonical SMILES: CC(NCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C
• InChI: InChI=1S/C17H28BNO2/c1-15(2,3)19-12-13-8-10-14(11-9-13)18-20-16(4,5)17(6,7)21-18/h8-11,19H,12H2,1-7H3
• InChIKey: QJBWHEPPDGGWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: tert-butyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• Synonyms: tert-Butyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]amine; 4-(tert-Butylaminomethyl)benzeneboronic acid pinacol ester; 4-(叔丁基氨甲基)苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD12546203
• PubChem SID: 180683315
• PubChem CID: 56737687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7451483
• LogD (pH = 7.4): 1.9487145
• Log P: 4.2597
• Molar Refractivity: 82.7667 cm^3
• Polarizability: 34.76076 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%