[1-(3-methoxyphenyl)propan-2-yl](methyl)amine hydrochloride

• ChemBase编号: 172990
• 分子式: C11H18ClNO
• 平均质量: 215.71972
• 单一同位素质量: 215.10769188
• SMILES: c1(cccc(c1)CC(C)NC)OC.Cl
• Canonical SMILES: CNC(Cc1cccc(c1)OC)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(12-2)7-10-5-4-6-11(8-10)13-3;/h4-6,8-9,12H,7H2,1-3H3;1H
• InChIKey: UFGUIIUBDSVRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methoxyphenyl)propan-2-yl](methyl)amine hydrochloride
• IUPAC传统名: 3-methoxymethamphetamine hydrochloride
• 别名: 3-Methoxy-N,α-dimethylbenzeneethanamine Hydrochloride; (+/-)-3-Methoxymethamphetamine Hydrochloride; 3-Methoxy Methamphetamine Hydrochloride

登记号

• CAS号: 79896-22-3
• PubChem SID: 164228900
• PubChem CID: 3029800

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1466346
• LogD (pH = 7.4): -0.55874825
• Log P: 2.0791595
• 摩尔折射率: 54.943 cm^3
• 极化性: 21.682196 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M262825

A mono-methoxy positional ring isomer of Methamphetamine (M258795). A CNS stimulant. Controlled substance.

参考文献

• Nichols, D., et al.: J. Med. Chem., 29, 2009 (1986)
• Felgate, H., et al.: J. Anal. Toxicol., 22, 169 (1986)