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

• ChemBase ID: 291048
• Molecular Formular: C16H24BNO2
• Molecular Mass: 273.17826
• Monoisotopic Mass: 273.19000941
• SMILES: CC1(C)C(C)(C)OB(c2ccccc2CNC2CC2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1CNC1CC1
• InChI: InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-5-7-12(14)11-18-13-9-10-13/h5-8,13,18H,9-11H2,1-4H3
• InChIKey: ZEYXACFFLQISAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150271-52-5
• PubChem SID: 180676579
• PubChem CID: 46739236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51759684
• LogD (pH = 7.4): 2.115204
• Log P: 3.8221
• Molar Refractivity: 76.1723 cm^3
• Polarizability: 32.178047 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%