DIETHYLAMINE
General Information
| Mainterm | DIETHYLAMINE |
| CAS Reg.No.(or other ID) | 109-89-7 |
| Regnum |
175.105 177.2600 177.2460 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8021 |
| IUPAC Name | N-ethylethanamine |
| InChI | InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 |
| InChI Key | HPNMFZURTQLUMO-UHFFFAOYSA-N |
| Canonical SMILES | CCNCC |
| Molecular Formula | C4H11N |
| Wikipedia | diethylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 73.139 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 11.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A Q A A A A A A D B A A Q C A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A A A A A A A A A A A E A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 12.0 |
| Monoisotopic Mass | 73.089 |
| Exact Mass | 73.089 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9477 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.7730 |
| P-glycoprotein Substrate | Non-substrate | 0.6350 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9443 |
| Non-inhibitor | 0.9542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7842 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9326 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8555 |
| CYP450 2D6 Substrate | Non-substrate | 0.6878 |
| CYP450 3A4 Substrate | Non-substrate | 0.7927 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7056 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8768 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9131 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9128 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9765 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8932 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8191 |
| Non-inhibitor | 0.8813 | |
| AMES Toxicity | Non AMES toxic | 0.9809 |
| Carcinogens | Carcinogens | 0.7462 |
| Fish Toxicity | Low FHMT | 0.6305 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6969 |
| Honey Bee Toxicity | High HBT | 0.6416 |
| Biodegradation | Ready biodegradable | 0.7082 |
| Acute Oral Toxicity | III | 0.8473 |
| Carcinogenicity (Three-class) | Non-required | 0.6828 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3907 | LogS |
| Caco-2 Permeability | 1.5168 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1634 | LD50, mol/kg |
| Fish Toxicity | 2.8069 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5539 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Dialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
From ClassyFire