2-aminoethyl Acetate
PubChem CID: 112720
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| Compound Synonyms | 2-aminoethyl Acetate, O-Acetylethanolamine, 1854-30-4, 2-Acetoxyethylamine, 2-aminoethylAcetate, Nicorandil Impurity 44, ethane, 1-acetoxy-2-amino-, SCHEMBL833988, CHEBI:173361, HBVZRPAKZOLBPL-UHFFFAOYSA-N, DTXSID301315130, AKOS006342370, EN300-194181 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CC=O)OCCN |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from seeds of Lens culinaris (lentil), also present in other Leguminosae. O-Acetylethanolamine is found in pulses. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.7 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-aminoethyl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H9NO2 |
| Inchi Key | HBVZRPAKZOLBPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Acetoxyethylamine, O-Acetylethanolamine, 2-Aminoethyl acetic acid, 2-aminoethyl acetate, o-acetylethanolamine |
| Esol Class | Highly soluble |
| Functional Groups | CN, COC(C)=O |
| Compound Name | 2-aminoethyl Acetate |
| Kingdom | Organic compounds |
| Exact Mass | 103.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 103.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 103.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3 |
| Smiles | CC(=O)OCCN |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Adenanthera Pavonina (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Lathyrus Sativus (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:ISBN:9788172362461