N-(2-HYDROXYETHYL)-2,3-DIMETHYL-2-ISOPROPYLBUTANAMIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | N-(2-HYDROXYETHYL)-2,3-DIMETHYL-2-ISOPROPYLBUTANAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 883215-02-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22182807 |
| IUPAC Name | N-(2-hydroxyethyl)-2,3-dimethyl-2-propan-2-ylbutanamide |
| InChI | InChI=1S/C11H23NO2/c1-8(2)11(5,9(3)4)10(14)12-6-7-13/h8-9,13H,6-7H2,1-5H3,(H,12,14) |
| InChI Key | CUNIMRNZTKYNGN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C)(C(C)C)C(=O)NCCO |
| Molecular Formula | C11H23NO2 |
| Wikipedia | N-(2-hydroxyethyl)-2,3-dimethyl-2-isopropylbutanamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 201.31 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 180.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y M 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 g A Q C A A A D w D h g A Y C A A L A A g A I A A E Q E A A A A A A A A A A A A I E I A A A C E B I A g A A E A A A A F g C Q A A A A A A A P g 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 | 49.3 |
| Monoisotopic Mass | 201.173 |
| Exact Mass | 201.173 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9247 |
| Human Intestinal Absorption | HIA+ | 0.9096 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.5524 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9051 |
| Non-inhibitor | 0.9177 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9221 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5545 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8083 |
| CYP450 2D6 Substrate | Non-substrate | 0.7443 |
| CYP450 3A4 Substrate | Non-substrate | 0.5430 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8416 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9345 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8785 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8252 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9357 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9891 |
| Non-inhibitor | 0.9164 | |
| AMES Toxicity | Non AMES toxic | 0.8733 |
| Carcinogens | Non-carcinogens | 0.7112 |
| Fish Toxicity | Low FHMT | 0.9794 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8913 |
| Honey Bee Toxicity | Low HBT | 0.6669 |
| Biodegradation | Not ready biodegradable | 0.6740 |
| Acute Oral Toxicity | III | 0.6287 |
| Carcinogenicity (Three-class) | Non-required | 0.6175 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6104 | LogS |
| Caco-2 Permeability | 1.0114 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4565 | LD50, mol/kg |
| Fish Toxicity | 2.8246 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5831 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Alkanolamines - 1,2-aminoalcohols |
| Direct Parent | N-acylethanolamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acylethanolamine - Fatty acyl - N-acyl-amine - Fatty amide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. |
From ClassyFire