7LB
概要
| 表記: | (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine |
| 別名: | (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine |
| 組成式: | C17 H20 N2 O |
| 電荷: | 0 |
| 化学式量: | 268.354 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine |
| OpenEye OEToolkits | 2.0.6 | (~{E},2~{S})-~{N}-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | MVYJEPAEKWWVOZ-OWNNVSBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H](C)C/C=C/c1cncc(Oc2ccccc2)c1 |
| SMILES | CACTVS | 3.385 | CN[CH](C)CC=Cc1cncc(Oc2ccccc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C/C=C/c1cc(cnc1)Oc2ccccc2)NC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC=Cc1cc(cnc1)Oc2ccccc2)NC |
