2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 290405
• Molecular Formular: C14H22BNO2
• Molecular Mass: 247.14098
• Monoisotopic Mass: 247.17435935
• SMILES: Nc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C14H22BNO2/c1-9-7-11(8-10(2)12(9)16)15-17-13(3,4)14(5,6)18-15/h7-8H,16H2,1-6H3
• InChIKey: SBYDVNRAKVMVMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2,6-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2,6-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Database IDs

• CAS Number: 1004761-68-5
• PubChem SID: 180675936
• PubChem CID: 56737724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.050714
• LogD (pH = 7.4): 4.051589
• Log P: 4.0516
• Molar Refractivity: 70.4959 cm^3
• Polarizability: 28.674814 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%