5L6
Summary
| Name: | N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine |
| Formula: | C17 H25 N3 O |
| Formal charge: | 0 |
| Formula weight: | 287.4 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine |
| OpenEye OEToolkits | 1.9.2 | N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C |
| InChI | InChI | 1.03 | InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3 |
| InChIKey | InChI | 1.03 | FMTVWAGUJRUAKE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN |
| SMILES | CACTVS | 3.385 | CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN |
