VFX
概要
表記: | 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol |
組成式: | C17 H27 N O2 |
電荷: | 0 |
化学式量: | 277.402 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 | 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol |
OpenEye OEToolkits | 2.0.7 | 1-[(1~{R})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol |
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 | OC1(CCCCC1)C(CN(C)C)c1ccc(OC)cc1 |
InChI | InChI | 1.06 | InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1 |
InChIKey | InChI | 1.06 | PNVNVHUZROJLTJ-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@H](CN(C)C)C2(O)CCCCC2 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH](CN(C)C)C2(O)CCCCC2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)C[C@@H](c1ccc(cc1)OC)C2(CCCCC2)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O |