<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:34:34 UTC</creation_date>
  <update_date>2026-08-24 18:11:15 UTC</update_date>
  <accession/>
  <common_name>2-Propanamine, N-ethyl-N-(1-methylethyl)-</common_name>
  <class>SmallMolecule</class>
  <description>2-Propanamine, N-ethyl-N-(1-methylethyl)- belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has a chemical formula of C9H15NO5 and an average molecular weight of 217.22 g/mol.

In industrial contexts, the compound serves as a base (PMC4389239, PMC9768397, PMC9986112) and as an electron donor (PMC7324572). It has been identified in 26 recorded sources. These include building and construction materials such as ladders, roofs, ceilings, fencing, and floors. It is also found in electrical and electronic equipment, including antennas, auxiliary devices, communication cables or conductors, and electric hearing aids, as well as emergency protective devices and seven other items. Additionally, the substance is present in household cleaning and consumer products like tobacco product cases, pipe accessories, and ash trays. In the food, food processing and cookware sector, it is associated with the processing of meats, the processing of fish, and the preparation of sparkling wine or wine. Finally, it has been recorded in drinking water and water supply systems. The recorded route of exposure for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>ethyldiisopropylamine</synonym>
  </synonyms>
  <chemical_formula>C9H15NO5</chemical_formula>
  <average_molecular_weight>217.221</average_molecular_weight>
  <monisotopic_moleculate_weight>217.095022587</monisotopic_moleculate_weight>
  <iupac_name>N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid</iupac_name>
  <traditional_iupac>N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid</traditional_iupac>
  <cas_registry_number>7087-68-5</cas_registry_number>
  <smiles>CCOC(=O)C(N=C(C)O)C(=O)OCC</smiles>
  <inchi>InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)</inchi>
  <inchikey>ISOLMABRZPQKOV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Amino acids, peptides, and analogues</sub_class>
    <direct_parent>N-acyl-alpha amino acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>1,3-dicarbonyl compounds</alternative_parent>
      <alternative_parent>Acetamides</alternative_parent>
      <alternative_parent>Alpha amino acid esters</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-dicarbonyl compound</substituent>
      <substituent>Acetamide</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-amino acid ester</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>N-acyl-alpha amino acid or derivatives</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.72</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.94e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.49</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>5.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-1.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N-(1,3-diethoxy-1,3-dioxopropan-2-yl)ethanimidic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>217.221</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>217.095022587</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCOC(=O)C(N=C(C)O)C(=O)OCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H15NO5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ISOLMABRZPQKOV-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>85.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>50.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>21.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3c408d8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>81531</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>73565</chemspider_id>
  <kegg_id/>
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  <general_references/>
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</compound>
