8J1
概要
表記: | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine |
組成式: | C19 H21 N3 O |
電荷: | 0 |
化学式量: | 307.39 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 | 4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine |
OpenEye OEToolkits | 2.0.6 | 4-methyl-7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-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 | Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC |
InChI | InChI | 1.03 | InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22) |
InChIKey | InChI | 1.03 | XVIFXVGFIDKFPS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1 |
SMILES | CACTVS | 3.385 | CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N |