Methyl 2-(ethylamino)benzoate
PubChem CID: 13097902
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| Compound Synonyms | methyl 2-(ethylamino)benzoate, 17318-49-9, methyl N-ethylanthranilate, methyl2-(ethylamino)benzoate, SCHEMBL1903514, BRBHQHMXEKVTRR-UHFFFAOYSA-N, SAA31849, AKOS002665766, CS-0261588, EN300-79138, G44474, Z111833748, 824-806-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | CCNcccccc6C=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(ethylamino)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BRBHQHMXEKVTRR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl n-ethyl anthranilate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cNC |
| Compound Name | Methyl 2-(ethylamino)benzoate |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.22 |
| 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 |
| Inchi | InChI=1S/C10H13NO2/c1-3-11-9-7-5-4-6-8(9)10(12)13-2/h4-7,11H,3H2,1-2H3 |
| Smiles | CCNC1=CC=CC=C1C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493