Magnosprengerine
PubChem CID: 161861
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| Compound Synonyms | Magnosprengerine, 4-(2-(Dimethylamino)ethyl)-2-methoxyphenol, 35266-63-8, UNII-QQ6H4OY7CC, QQ6H4OY7CC, N,N-dimethyl-3-methoxytyramine, 4-[2-(DIMETHYLAMINO)ETHYL]-2-METHOXYPHENOL, N,N-dimethyl-4-hydroxy-3-methoxyphenethylamine, DTXSID60188757, Phenol, 4-(2-(dimethylamino)ethyl)-2-methoxy-, DTXCID20111248, Q27287446 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Amarylidaceae alkaloids, Phenylethylamines |
| Deep Smiles | COcccCCNC)C))))ccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2-(dimethylamino)ethyl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H17NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQKKYSLRUHVTFX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -0.561 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.368 |
| Synonyms | magnosprengerine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Magnosprengerine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 195.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 195.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.677016857142857 |
| Inchi | InChI=1S/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3 |
| Smiles | CN(C)CCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Iliense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all