2-[4-(benzyloxy)-1H-indol-3-yl]ethan-1-amine; methane

• ChemBase编号: 161724
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: c1ccc2c(c1OCc1ccccc1)c(c[nH]2)CCN.C
• Canonical SMILES: NCCc1c[nH]c2c1c(ccc2)OCc1ccccc1.C
• InChI: InChI=1S/C17H18N2O.CH4/c18-10-9-14-11-19-15-7-4-8-16(17(14)15)20-12-13-5-2-1-3-6-13;/h1-8,11,19H,9-10,12,18H2;1H4
• InChIKey: QZOAOVRFWKZRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)-1H-indol-3-yl]ethan-1-amine; methane
• IUPAC传统名: 2-[4-(benzyloxy)-1H-indol-3-yl]ethanamine; methane
• 别名: 2-(4-Benzyloxy-1H-indol-3-yl)ethylamine; 4-(Phenylmethoxy)-1H-indole-3-ethanamine Hemisulfate Salt; 2-(4-Benzyloxy-indol-3-yl)ethanamine Hemisulfate Salt

登记号

• PubChem SID: 162255859
• PubChem CID: 71313875

理论计算性质

• Acid pKa: 17.426483
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.048117466
• LogD (pH = 7.4): 0.8169403
• Log P: 3.0532393
• 摩尔折射率: 81.4487 cm^3
• 极化性: 32.86743 Å^3
• 极化表面积: 51.04 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: DMSO; Water
• 外观: Off-White Crystals

详细说明

Toronto Research Chemicals - B285968

A tryptamine derivative, also an intermediate in the synthesis of the neurotransmitter agonist 4-Hydroxytryptamine Creatinine Sulfate.

参考文献

• Hofmann, A., et al.: Bull. Narcotics, 23, 3 (1971)
• Street, L., et al.: J. Med. Chem., 36, 1529 (1971)