1-Ethoxyethylbenzene
PubChem CID: 143850019
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | CCOCcccccc6))))))C.CN |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 97.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethoxyethylbenzene, methanamine |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OELGICFARVXFSJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-ethoxyethylbenzene |
| Esol Class | Soluble |
| Functional Groups | CN, COC |
| Compound Name | 1-Ethoxyethylbenzene, methanamine |
| Exact Mass | 181.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 181.27 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H14O.CH5N/c1-3-11-9(2)10-7-5-4-6-8-10, 1-2/h4-9H,3H2,1-2H3, 2H2,1H3 |
| Smiles | CCOC(C)C1=CC=CC=C1.CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802