2-Ethyl-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID: 637299
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| Compound Synonyms | 556104-21-3, 2-ethyl-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol, 6,7-Dihydroxy-1,1-dimethyl-N-ethyl-1,2,3,4-tetrahydroisoquinoline, 2-ethyl-1,1-dimethyl-3,4-dihydroisoquinoline-6,7-diol, CHEBI:229025, 6,7-isoquinolinediol, 2-ethyl-1,2,3,4-tetrahydro-1,1-dimethyl-, 6,7-Isoquinolinediol,2-ethyl-1,2,3,4-tetrahydro-1,1-dimethyl-(9ci), 2-(2-Hydroxy-ethyl)-1,1-dimethyl-1,2,3,4,-tetrahydro-isoquinoline-6,7-diol, InChI=1/C13H19NO2/c1-4-14-6-5-9-7-11(15)12(16)8-10(9)13(14,2)3/h7-8,15-16H,4-6H2,1-3H |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-1,1-dimethyl-3,4-dihydroisoquinoline-6,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H19NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PEZHTRGMGFXRCH-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.603 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.397 |
| Compound Name | 2-Ethyl-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7150096 |
| Inchi | InChI=1S/C13H19NO2/c1-4-14-6-5-9-7-11(15)12(16)8-10(9)13(14,2)3/h7-8,15-16H,4-6H2,1-3H3 |
| Smiles | CCN1CCC2=CC(=C(C=C2C1(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Arcuata (Plant) Rel Props:Source_db:cmaup_ingredients