2-(1,2-dimethoxy-5,6-dihydronaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine
PubChem CID: 5321909
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-dimethoxy-5,6-dihydronaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APPBPYQMDXDRJX-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.918 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.092 |
| Compound Name | 2-(1,2-dimethoxy-5,6-dihydronaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.518478861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3 |
| Smiles | CN(C)CCC1=CC(=C(C2=C1CCC3=CC4=C(C=C32)OCO4)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients