N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

• ChemBase ID: 71316
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)NCCN(C)C)cc1
• Canonical SMILES: CN(CCNC(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H27BN2O3/c1-16(2)17(3,4)23-18(22-16)14-9-7-13(8-10-14)15(21)19-11-12-20(5)6/h7-10H,11-12H2,1-6H3,(H,19,21)
• InChIKey: KTDBEJMIGCLCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• Synonyms: N-[2-(N',N'-Dimethylamino)ethyl]benzamide-4-boronic acid, pinacol ester; N-(2-DIMETHYLAMINOETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZAMIDE; N-[2-(Dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-y)benzamide; 4-(N-[2-(Dimethylamino)ethyl]carbamoyl)benzeneboronic acid pinacol ester; 4-(N-[2-(二甲基氨)乙基]氨基甲酰)苯硼酸频哪酯

Database IDs

• CAS Number: 832114-11-1
• MDL Number: MFCD05864307
• PubChem SID: 162036906
• PubChem CID: 2758503

CALCULATED PROPERTIES

• Acid pKa: 14.300719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16964059
• LogD (pH = 7.4): 1.6369832
• Log P: 2.7771
• Molar Refractivity: 87.7073 cm^3
• Polarizability: 35.722637 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%