N,N-bis(2-bromoethyl)-3-[(E)-2-phenylethenyl]aniline
Formula:C18H19NBr2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
N,N-bis(2-bromoethyl)-3-[(E)-2-phenylethenyl]aniline is not a drug-like molecule.
| MolName | N,N-bis(2-bromoethyl)-3-[(E)-2-phenylethenyl]aniline |
| MolecularFormula | C18H19NBr2 |
| Smiles | BrCCN(CCBr)c1cc(/C=C/c2ccccc2)ccc1 |
| InChI | InChI=1S/C18H19Br2N/c19-11-13-21(14-12-20)18-8-4-7-17(15-18)10-9-16-5-2-1-3-6-16/h1-10,15H,11-14H2 |
| InChIK | HRQFZMXSZCXOSJ-UHFFFAOYSA-N |
| TotalMolweight | 409.164 |
| Molweight | 409.164 |
| MonoisotopicMass | 406.988421 |
| CLogP | 5.2962 |
| CLogS | -5.474 |
| H Acceptors | 1 |
| TotalSurfaceArea | 262.12 |
| Relative PSA | 0.013543 |
| PolarSurfaceArea | 3.24 |
| Druglikeness | -3.5639 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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