2-[(5R,8R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol
PubChem CID: 1274478
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL19419911 |
|---|---|
| Topological Polar Surface Area | 33.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(5R,8R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C14H21NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKWQRKACMGTYMH-BXKDBHETSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -1.816 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.144 |
| Compound Name | 2-[(5R,8R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 219.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 219.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0115336 |
| Inchi | InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C1C=CC(=N2)C)C(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chiloscyphus Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Conocarpus Erectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fabiana Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lupinus Pilosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Fraseri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients