HCID18972799

2-(4-Cyanophenoxy)-1-methylethylamine

4-(2-aminopropoxy)benzonitrile

C10H12N2O176.21 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(N)COc1ccc(C#N)cc1
InChIKey: OUUIBZDNORUONN-UHFFFAOYSA-N
分子式: C10H12N2O
平均分子量: 176.21 g/mol
单同位素质量: 176.09496301

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 59 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 3
重原子: 13
形式电荷: 0
复杂度: 188

ALIASES

名称与别名

共 5 条

SCHEMBL8605326OUUIBZDNORUONN-UHFFFAOYSA-N2-(4-cyanophenoxy)-1-methylethylamine2-(4-cyanophenoxy)- 1-methylethylamine(-)-2-(4-cyanophenoxy)-1-methylethylamine

REACTIONS

相关反应

28 条

uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723469

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uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723469

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uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723469

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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