N-benzyl-N-(2-bromoethyl)thiophen-2-amine
Formula:C13H14NBrS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-benzyl-N-(2-bromoethyl)thiophen-2-amine is a drug-like molecule.
| MolName | N-benzyl-N-(2-bromoethyl)thiophen-2-amine |
| MolecularFormula | C13H14NBrS |
| Smiles | BrCCN(Cc1ccccc1)c1cccs1 |
| InChI | InChI=1S/C13H14BrNS/c14-8-9-15(13-7-4-10-16-13)11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2 |
| InChIK | IWTXKVYGCVEWGT-UHFFFAOYSA-N |
| TotalMolweight | 296.231 |
| Molweight | 296.231 |
| MonoisotopicMass | 295.00303 |
| CLogP | 3.7147 |
| CLogS | -3.868 |
| H Acceptors | 1 |
| TotalSurfaceArea | 199.17 |
| Relative PSA | 0.12005 |
| PolarSurfaceArea | 31.48 |
| Druglikeness | -2.7606 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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