3-[2-(diethylamino)ethyl]aniline

• ChemBase编号: 160006
• 分子式: C12H20N2
• 平均质量: 192.3006
• 单一同位素质量: 192.16264865
• SMILES: c1(cccc(c1)CCN(CC)CC)N
• Canonical SMILES: CCN(CCc1cccc(c1)N)CC
• InChI: InChI=1S/C12H20N2/c1-3-14(4-2)9-8-11-6-5-7-12(13)10-11/h5-7,10H,3-4,8-9,13H2,1-2H3
• InChIKey: LAGODRBIOPZVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)ethyl]aniline
• IUPAC传统名: 3-[2-(diethylamino)ethyl]aniline
• 别名: 3-(2-(Diethylamino)ethyl)aniline; 3-(2-(Diethylamino)ethyl)benzenamine; 3-Amino-N,N-diethyl-benzeneethanamine

登记号

• CAS号: 932394-03-1
• PubChem SID: 162254141
• PubChem CID: 28720805

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.395908
• LogD (pH = 7.4): -0.38531673
• Log P: 2.0879939
• 摩尔折射率: 63.5533 cm^3
• 极化性: 24.012962 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethanol; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A604860

Intermediate in the preparation of Ropinirole derivatives.