methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase编号: 175206
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: c1c(ccc(c1)CC(C)N(CC#C)C)[N+](=O)[O-].Cl
• Canonical SMILES: CC(N(CC#C)C)Cc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H
• InChIKey: QMZXXMVBTPEPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC传统名: methyl[1-(4-nitrophenyl)propan-2-yl]prop-2-yn-1-ylamine hydrochloride
• 别名: rac 4-Nitro Deprenyl Hydrochloride; Nα-Dimethyl-4-nitro-N-2-propyn-1-ylbenzeneethanamine Hydrochloride; Nα-Dimethyl-p-nitro-N-2-propynylphenethylamine Monohydrochloride

登记号

• CAS号: 13571-00-1
• PubChem SID: 164231116
• PubChem CID: 71751047

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04744906
• LogD (pH = 7.4): 1.7112478
• Log P: 2.787946
• 摩尔折射率: 68.6794 cm^3
• 极化性: 25.423439 Å^3
• 极化表面积: 49.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N493760

Deprenyl derivative as monoamine oxidase-B inhibitor, which can be useful in treating obesity, diabetes, and/or cardiometabolic disorders (e.g., hypertension, dyslipidemias, high blood pressure, and insulin resistance).