4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)(2H4)ethyl]aniline

• ChemBase编号: 167608
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1c(c(cc2c1CCN(C2)CCc1ccc(cc1)N)OC)OC
• Canonical SMILES: COc1cc2CN(CCc3ccc(cc3)N)CCc2cc1OC
• InChI: InChI=1S/C19H24N2O2/c1-22-18-11-15-8-10-21(13-16(15)12-19(18)23-2)9-7-14-3-5-17(20)6-4-14/h3-6,11-12H,7-10,13,20H2,1-2H3
• InChIKey: DGOOLMGPMIHRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)(^2H₄)ethyl]aniline
• IUPAC传统名: 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)(^2H₄)ethyl]aniline
• 别名: [4-[2-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]amine-d4; 4-[2-(3,4-Dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)ethyl]benzenamine-d4

登记号

• PubChem SID: 162261741
• PubChem CID: 71316166

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012667829
• LogD (pH = 7.4): 1.8033583
• Log P: 2.823397
• 摩尔折射率: 94.9047 cm^3
• 极化性: 36.034298 Å^3
• 极化表面积: 47.72 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: Dimethyl Sulfoxide; Methanol
• 外观: Off-White Solid