A1CU9
Summary
| Name: | 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile |
| Formula: | C13 H17 N3 |
| Formal charge: | 0 |
| Formula weight: | 215.294 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 4-(4-methyl-1,4-diazepan-1-yl)benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN1CCCN(CC1)c1ccc(C#N)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C13H17N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3 |
| InChIKey | InChI | 1.06 | LWRMQRYMWJWCLS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCCN(CC1)c2ccc(cc2)C#N |
| SMILES | CACTVS | 3.385 | CN1CCCN(CC1)c2ccc(cc2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1CCCN(CC1)c2ccc(cc2)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1CCCN(CC1)c2ccc(cc2)C#N |
