methyl[2-(4-nitrophenoxy)ethyl][2-(4-nitrophenyl)ethyl]amine

• ChemBase编号: 174082
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1c(ccc(c1)OCCN(CCc1ccc(cc1)[N+](=O)[O-])C)[N+](=O)[O-]
• Canonical SMILES: CN(CCc1ccc(cc1)[N+](=O)[O-])CCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H19N3O5/c1-18(11-10-14-2-4-15(5-3-14)19(21)22)12-13-25-17-8-6-16(7-9-17)20(23)24/h2-9H,10-13H2,1H3
• InChIKey: BDCVRCLAXLOSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-nitrophenoxy)ethyl][2-(4-nitrophenyl)ethyl]amine
• IUPAC传统名: methyl[2-(4-nitrophenoxy)ethyl][2-(4-nitrophenyl)ethyl]amine
• 别名: N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl-benzeneethanamine; Methyl-(4-nitrophenylethyl)-(4-nitrophenoxyethyl)amine; N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine

登记号

• CAS号: 115287-37-1
• MDL号: MFCD08236712
• PubChem SID: 164229992
• PubChem CID: 14645090

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.742504
• LogD (pH = 7.4): 2.463516
• Log P: 3.7273219
• 摩尔折射率: 92.5489 cm^3
• 极化性: 35.010773 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

产品相关信息

• 纯度: 95+%; 97%