4-[2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N,N-dimethylaniline

• ChemBase编号: 118313
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(Cc2c(CC1)cccc2)C(c1ccc(N(C)C)cc1)CN
• Canonical SMILES: NCC(N1CCc2c(C1)cccc2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H25N3/c1-21(2)18-9-7-16(8-10-18)19(13-20)22-12-11-15-5-3-4-6-17(15)14-22/h3-10,19H,11-14,20H2,1-2H3
• InChIKey: UHUGNEUVSCYPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N,N-dimethylaniline
• 别名: {4-[2-amino-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}dimethylamine

登记号

• MDL号: MFCD09739960
• PubChem SID: 162089761
• PubChem CID: 16793148

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13311371
• LogD (pH = 7.4): 1.4249268
• Log P: 3.0498314
• 摩尔折射率: 94.5715 cm^3
• 极化性: 36.26427 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

分子性质

理化性质

• 分配系数: 2.769

产品相关信息

• 纯度: 95+%