X1G
Summary
| Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide |
| Formula: | C13 H17 N O3 |
| Formal charge: | 0 |
| Formula weight: | 235.279 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(1,3-benzodioxol-5-ylmethyl)-3-methyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(CNC(CC(C)C)=O)cc2c1OCO2 |
| InChI | InChI | 1.03 | InChI=1S/C13H17NO3/c1-9(2)5-13(15)14-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | NWXRYDNKTVYDSZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=O)NCc1ccc2OCOc2c1 |
| SMILES | CACTVS | 3.385 | CC(C)CC(=O)NCc1ccc2OCOc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)NCc1ccc2c(c1)OCO2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=O)NCc1ccc2c(c1)OCO2 |
