2-aminoethyl Acetate

Details

• Internal ID: cbfec915-998b-41b3-b417-ca603783cb83
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-aminoethyl acetate
• SMILES (Canonical): CC(=O)OCCN
• SMILES (Isomeric): CC(=O)OCCN
• InChI: InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3
• InChI Key: HBVZRPAKZOLBPL-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂
• Molecular Weight: 103.12 g/mol
• Exact Mass: 103.063328530 g/mol
• Topological Polar Surface Area (TPSA): 52.30 Ų
• XlogP: -0.80

Synonyms

• O-Acetylethanolamine
• 1854-30-4
• 2-Acetoxyethylamine
• 2-aminoethylAcetate
• Nicorandil Impurity 44
• SCHEMBL833988
• CHEBI:173361
• HBVZRPAKZOLBPL-UHFFFAOYSA-N
• DTXSID301315130
• AKOS006342370
• EN300-194181

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.65%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.88%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.47%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.14%	91.11%

Plants that contains it

• Adenanthera pavonina
• Strychnos guianensis
• Strychnos ignatii
• Strychnos toxifera

Cross-Links

• PubChem: 112720
• LOTUS: LTS0078793
• wikiData: Q105145211