Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB000964
Identification
Name: Aminoacetaldehyde
Description:Aminoacetaldehyde is a member of the chemical class known as Alkylamines. These are organic compounds containing an alkylamine group.
Structure
Thumb
Synonyms:
  • 2,2-Diethoxy-Ethanamine
  • 2,2-Diethoxyethanamine
  • 2,2-Diethoxyethylamine
  • 2-Aminoacetaldehyde
  • 2-Aminoacetaldehyde diethyl acetal
  • a-Aminoacetaldehyde diethyl acetal
  • Acetaldehyde, amino-, diethyl acetal
  • Alpha-Aminoacetaldehyde diethyl acetal
  • Amino-Acetaldehyde
  • Aminoacetaldehyde diethyl acetal
  • b-Aminoacetaldehyde diethyl acetal
  • Beta-Aminoacetaldehyde diethyl acetal
  • Glycinaldehyde diethyl acetal
  • α-Aminoacetaldehyde diethyl acetal
  • β-Aminoacetaldehyde diethyl acetal
Chemical Formula: C2H5NO
Average Molecular Weight: 59.0672
Monoisotopic Molecular Weight: 59.037113787
InChI Key: LYIIBVSRGJSHAV-UHFFFAOYSA-N
InChI:InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2
CAS number: 645-36-3
IUPAC Name:2-aminoacetaldehyde
Traditional IUPAC Name: aminoacetaldehyde
SMILES:NCC=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom Organic compounds
Super ClassOrganonitrogen compounds
Class Amines
Sub ClassPrimary amines
Direct Parent Monoalkylamines
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:1
Melting point: -78 °C
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility540.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.3ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)7.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity15.08 m3·mol-1ChemAxon
Polarizability5.77 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Pathways:
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-ce54a7a3349659499693View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-bec3be4e50f19f6b8251View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4adb9d6c5ef2478ae12aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-c3e9c71018dc3213271aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-29ce7596ac1e0daaa5b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-722d2ceec96a4e65601aView in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
  • van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
  • Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948. Pubmed: 18331064
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID17628
HMDB IDNot Available
Pubchem Compound ID363
Kegg IDC06735
ChemSpider ID356
Wikipedia IDNot Available
BioCyc IDCPD-1772
EcoCyc IDCPD-1772
Ligand ExpoGLZ