4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline

• ChemBase编号: 118309
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: N1(C(c2ccc(N(C)C)cc2)CN)CCCC1
• Canonical SMILES: NCC(c1ccc(cc1)N(C)C)N1CCCC1
• InChI: InChI=1S/C14H23N3/c1-16(2)13-7-5-12(6-8-13)14(11-15)17-9-3-4-10-17/h5-8,14H,3-4,9-11,15H2,1-2H3
• InChIKey: OMAOMESBLDANMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-amino-1-(pyrrolidin-1-yl)ethyl]-N,N-dimethylaniline
• 别名: [4-(2-amino-1-pyrrolidin-1-ylethyl)phenyl]dimethylamine; 4-(2-amino-1-(pyrrolidin-1-yl)ethyl)-N,N-dimethylaniline

登记号

• MDL号: MFCD09262106
• PubChem SID: 162090054
• PubChem CID: 16642838

理论计算性质

• 极化性: 28.558914 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8663526
• LogD (pH = 7.4): -0.57110053
• Log P: 1.6912671
• 摩尔折射率: 74.1903 cm^3

分子性质

理化性质

• 分配系数: 1.607

产品相关信息

• 纯度: 95+%