Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- N#Cc1ccc(NCc2ccccc2)cc1
- InChIKey
- QIGBIJOPTRWSPF-UHFFFAOYSA-N
- 分子式
- C14H12N2
- 平均分子量
- 208.26 g/mol
- 单同位素质量
- 208.10004839
COMPUTED
结构计算性质
- XLogP
- 2.8
- 极性表面积
- 35.8 Ų
- 氢键供体
- 1
- 氢键受体
- 2
- 可旋转键
- 3
- 重原子
- 16
- 形式电荷
- 0
- 复杂度
- 239
ALIASES
名称与别名
4-(benzylamino)benzonitrile10282-32-3MFCD008706254-Benzylaminobenzonitrile4-Benzylamino-benzonitrileN-(4-cyanophenyl)benzylamine4-(N-benzyl)aminobenzonitrileSCHEMBL510619SCHEMBL5673526QIGBIJOPTRWSPF-UHFFFAOYSA-NKAA28232AKOS000217891SB78438BS-45575DB-084145CS-0160960E74717EN300-250547
REACTIONS
参与反应
uspto-grants-2000_10 · 10.6084/m9.figshare.5104873.v1 · US06127541
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uspto-grants-2003_05 · 10.6084/m9.figshare.5104873.v1 · US06562989B2
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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uspto-grants-2005_03 · 10.6084/m9.figshare.5104873.v1 · US06867298B2
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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
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uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07115784B2
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uspto-grants-2004_07 · 10.6084/m9.figshare.5104873.v1 · US06759554B2
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