W50
Summary
| Name: | (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol |
| Formula: | C13 H18 Br N O2 |
| Formal charge: | 0 |
| Formula weight: | 300.192 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-(2-bromanylphenoxy)-3-pyrrolidin-1-yl-propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(COc1ccccc1Br)CN1CCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C13H18BrNO2/c14-12-5-1-2-6-13(12)17-10-11(16)9-15-7-3-4-8-15/h1-2,5-6,11,16H,3-4,7-10H2/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | ZPUOKDVHZIOSSX-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](COc1ccccc1Br)CN2CCCC2 |
| SMILES | CACTVS | 3.385 | O[CH](COc1ccccc1Br)CN2CCCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)OC[C@H](CN2CCCC2)O)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)OCC(CN2CCCC2)O)Br |
