[2-(1H-indol-3-yl)ethyl](2H3)methylamine

• ChemBase编号: 174453
• 分子式: C11H14N2
• 平均质量: 174.24226
• 单一同位素质量: 174.11569846
• SMILES: c1ccc2c(c1)c(c[nH]2)CCNC
• Canonical SMILES: CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
• InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-indol-3-yl)ethyl](^2H₃)methylamine
• IUPAC传统名: [2-(1H-indol-3-yl)ethyl](^2H₃)methylamine
• 别名: 2-(1H-Indol-3-yl)-N-(methyl-d3)ethanamine; 3-(2-Methylaminoethyl)indole-d3; Dipterine-d3; N-(Methyl-d3)-1H-indole-3-ethanamine; N-Mono(methyl-d3)ltryptamine; N10-(Methyl-d3)tryptamine; Nb-(Methyl-d3)tryptamine; Nω-(Methyl-d3)tryptamine; [2-(1H-Indol-3-yl)ethyl](Methyl-d3)lamine; N-Methyltryptamine-d3

登记号

• PubChem SID: 164230363
• PubChem CID: 71750654

理论计算性质

• Acid pKa: 17.167824
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.3114282
• LogD (pH = 7.4): -0.82565516
• Log P: 1.9190178
• 摩尔折射率: 55.1475 cm^3
• 极化性: 22.619234 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M331922

Labelled N-Methyltryptamine, a N-monomethylated derivative of tryptamine. N-Methyltryptamine, unlike its unmethylated counterpart, does not produce any psychoactive effects. High levels of N-Methyltryptamine have been found in cisternal cerebrospinal flui

参考文献

• Schmid, C. et al.: J. Neurosci., 30, 13513 (2010)
• Uebelhack, R. et al.: Biomed. Biochim. Acta, 42, 1343 (2010)