{4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride

• ChemBase编号: 258834
• 分子式: C12H22Cl2N2O2
• 平均质量: 297.22128
• 单一同位素质量: 296.10583331
• SMILES: c1(c(ccc(c1)CN)OCCN(C)C)OC.Cl.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCCN(C)C.Cl.Cl
• InChI: InChI=1S/C12H20N2O2.2ClH/c1-14(2)6-7-16-11-5-4-10(9-13)8-12(11)15-3;;/h4-5,8H,6-7,9,13H2,1-3H3;2*1H
• InChIKey: BOEUTQSIVGMIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride
• IUPAC传统名: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride
• 别名: {4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methanamine dihydrochloride

登记号

• MDL号: MFCD11802532
• PubChem SID: 164314744
• PubChem CID: 42937281

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.20805
• LogD (pH = 7.4): -2.5090783
• Log P: 0.80231625
• 摩尔折射率: 65.4769 cm^3
• 极化性: 25.781254 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 216 - 218°C
• 疏水性(logP): 0.851

产品相关信息

• 纯度: 95%