XVO
概要
表記: | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine |
組成式: | C17 H21 F2 N3 |
電荷: | 0 |
化学式量: | 305.366 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 | 6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine |
OpenEye OEToolkits | 2.0.7 | 6-[2-[5-[2-(dimethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]pyridin-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 | Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1 |
InChI | InChI | 1.06 | InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21) |
InChIKey | InChI | 1.06 | BZYINMFJDLIFGN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1 |
SMILES | CACTVS | 3.385 | CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N |