methyl[4-(pyridin-3-yl)butyl]amine

• ChemBase编号: 174199
• 分子式: C10H16N2
• 平均质量: 164.24744
• 单一同位素质量: 164.13134852
• SMILES: c1ccncc1CCCCNC
• Canonical SMILES: CNCCCCc1cccnc1
• InChI: InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3
• InChIKey: UZEWTSSWPCYGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[4-(pyridin-3-yl)butyl]amine
• IUPAC传统名: methyl[4-(pyridin-3-yl)butyl]amine
• 别名: Metanicotine Dihydrochloride, Dihydrometanicotine Dihydrochloride; N-Methyl-3-pyridinebutanamine Dihydrochloride

登记号

• PubChem SID: 164230109
• PubChem CID: 253226

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0268207
• LogD (pH = 7.4): -1.4034646
• Log P: 1.4917208
• 摩尔折射率: 51.1061 cm^3
• 极化性: 20.11365 Å^3
• 极化表面积: 24.92 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: Methanol; Water
• 外观: Off-White Solid
• 熔点: 114-116°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M325942

An metabolite of nicotine.