[2-(5-methoxy-1H-indol-3-yl)ethyl](propan-2-yl)amine

• ChemBase编号: 172982
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(C)C)c[nH]2
• InChI: InChI=1S/C14H20N2O/c1-10(2)15-7-6-11-9-16-14-5-4-12(17-3)8-13(11)14/h4-5,8-10,15-16H,6-7H2,1-3H3
• InChIKey: QQZJNZJNPDORBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-methoxy-1H-indol-3-yl)ethyl](propan-2-yl)amine
• IUPAC传统名: isopropyl[2-(5-methoxy-1H-indol-3-yl)ethyl]amine
• 别名: 5-Methoxy-N-(1-methylethyl)-1H-indole-3-ethanamine; 5-Methoxy-N-isopropyltryptamine; 5-MeO-NIPT; 5-Methoxy-N-isopropyl Tryptamine

登记号

• CAS号: 109921-55-3
• PubChem SID: 164228892
• PubChem CID: 707167

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6997169
• LogD (pH = 7.4): -0.32771027
• Log P: 2.5347295
• 摩尔折射率: 70.7781 cm^3
• 极化性: 28.765942 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.443888

详细说明

Toronto Research Chemicals - M262700

A metabolite of 5-Methoxy-N,N-diisopropyltryptamine (5-MeO-DIPT) (M262470) in human, a psychotomimetic tryptamine derivative.

参考文献

• Shulgin, A., et al.: Commun. Psychopharmacol., 4, 363 (1980)
• Meatherall, R., et al.: J. Anal. Toxicol., 27, 313 (1980)
• Kamata, T., et al.: Drug Metab. Dispos., 34, 281 (1980)