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

• ChemBase编号: 291081
• 分子式: C17H28BNO2
• 平均质量: 289.22072
• 单一同位素质量: 289.22130954
• SMILES: CCN(CC)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCN(Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C17H28BNO2/c1-7-19(8-2)13-14-10-9-11-15(12-14)18-20-16(3,4)17(5,6)21-18/h9-12H,7-8,13H2,1-6H3
• InChIKey: YWPHHGVOGGSELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC传统名: diethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• 别名: N-Ethyl-N-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)ethanamine

登记号

• CAS号: 1260900-80-8
• PubChem SID: 180676612
• PubChem CID: 53216792

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.018127
• LogD (pH = 7.4): 2.6723197
• Log P: 4.4723
• 摩尔折射率: 83.753 cm^3
• 极化性: 34.760784 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%