Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N |
SMILES | CACTVS | 3.341 | C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C |
InChI | InChI | 1.03 | InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+ |
InChIKey | InChI | 1.03 | IUPOWBZLJSPZFT-AOOOYVTPSA-N |