N-ethyl-N-hydroxy-ethanamine
General Information
| Mainterm | N-ethyl-N-hydroxy-ethanamine |
| CAS Reg.No.(or other ID) | 3710-84-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 19463 |
| IUPAC Name | N,N-diethylhydroxylamine |
| InChI | InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3 |
| InChI Key | FVCOIAYSJZGECG-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)O |
| Molecular Formula | C4H11NO |
| Wikipedia | diethylhydroxylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.138 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 26.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 H A A E C A A A A A D B A A Q C A A I Q A A A A A A A A A A A A A A A A A A A g A A A I A A A A A A A A A A A A A A A A A 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 | 23.5 |
| Monoisotopic Mass | 89.084 |
| Exact Mass | 89.084 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9578 |
| Human Intestinal Absorption | HIA+ | 0.9732 |
| Caco-2 Permeability | Caco2+ | 0.5503 |
| P-glycoprotein Substrate | Non-substrate | 0.6508 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9241 |
| Non-inhibitor | 0.9925 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8805 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7291 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8290 |
| CYP450 2D6 Substrate | Non-substrate | 0.7928 |
| CYP450 3A4 Substrate | Non-substrate | 0.6720 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6530 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8281 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7631 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8425 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9345 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7614 |
| Non-inhibitor | 0.8345 | |
| AMES Toxicity | Non AMES toxic | 0.7599 |
| Carcinogens | Carcinogens | 0.8577 |
| Fish Toxicity | Low FHMT | 0.6625 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8118 |
| Honey Bee Toxicity | High HBT | 0.5352 |
| Biodegradation | Not ready biodegradable | 0.8945 |
| Acute Oral Toxicity | III | 0.7220 |
| Carcinogenicity (Three-class) | Non-required | 0.5665 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2201 | LogS |
| Caco-2 Permeability | 0.9310 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1648 | LD50, mol/kg |
| Fish Toxicity | 2.4740 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6449 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | N-organohydroxylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-organohydroxylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-organohydroxylamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-organohydroxylamines. These are organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl). |
From ClassyFire