1GA
Summary
| Name: | Geraniline |
| Synonyms: | (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene |
| Formula: | C16 H21 N |
| Formal charge: | 0 |
| Formula weight: | 227.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4E,8E)-4,8-dimethyl-2-azabicyclo[9.2.2]pentadeca-1(13),4,8,11,14-pentaene |
| OpenEye OEToolkits | 1.7.6 | (7E)-4,8-dimethyl-10-azabicyclo[9.2.2]pentadeca-1(14),3,7,11(15),12-pentaene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2=C(CCC=C(CNc1ccc(cc1)C2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H21N/c1-13-4-3-5-14(2)12-17-16-10-8-15(7-6-13)9-11-16/h5-6,8-11,17H,3-4,7,12H2,1-2H3/b13-6?,14-5+ |
| InChIKey | InChI | 1.03 | QEYKICLOTYFCMW-QEKYNVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C1=C/Cc2ccc(NC\C(=C\CC1)C)cc2 |
| SMILES | CACTVS | 3.370 | CC1=CCc2ccc(NCC(=CCC1)C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CCc2ccc(cc2)NC/C(=C/CC1)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CCc2ccc(cc2)NCC(=CCC1)C |
