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

• ChemBase ID: 76994
• Molecular Formular: C20H26BNO2
• Molecular Mass: 323.23694
• Monoisotopic Mass: 323.20565948
• SMILES: O1B(c2c(cccc2)CNCc2ccccc2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1CNCc1ccccc1
• InChI: InChI=1S/C20H26BNO2/c1-19(2)20(3,4)24-21(23-19)18-13-9-8-12-17(18)15-22-14-16-10-6-5-7-11-16/h5-13,22H,14-15H2,1-4H3
• InChIKey: HBPOPQBBBLJNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: benzyl({[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• Synonyms: 2-[(Benzylamino)methyl]benzeneboronic acid, pinacol ester; N-Benzyl-1-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine

Database IDs

• CAS Number: 1150271-53-6
• MDL Number: MFCD09998360
• PubChem SID: 162041893
• PubChem CID: 44118645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.066092
• LogD (pH = 7.4): 3.7734659
• Log P: 5.2025
• Molar Refractivity: 93.5737 cm^3
• Polarizability: 38.851692 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%