N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | N-(1,1-DIMETHYL-2-HYDROXYETHYL)-2,2-DIETHYLBUTANAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51115-77-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 72941560 |
| IUPAC Name | N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-2,2-di(propan-2-yl)butanamide |
| InChI | InChI=1S/C15H31NO2/c1-10(2)15(11(3)4,12(5)6)13(18)16-14(7,8)9-17/h10-12,17H,9H2,1-8H3,(H,16,18) |
| InChI Key | GZJLOYCAYZLBKN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C(C)C)(C(C)C)C(=O)NC(C)(C)CO |
| Molecular Formula | C15H31NO2 |
| Wikipedia | N-(1,1-dimethyl-2-hydroxyethyl)-2,2-diethylbutanamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.418 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 258.0 |
| 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 4 i h g A I 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 A E A A A A C E B I A g A A E Q A A A F A 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 | 257.235 |
| Exact Mass | 257.235 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9236 |
| Human Intestinal Absorption | HIA+ | 0.9870 |
| Caco-2 Permeability | Caco2- | 0.5503 |
| P-glycoprotein Substrate | Non-substrate | 0.6708 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9263 |
| Non-inhibitor | 0.9544 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9635 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5711 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7781 |
| CYP450 2D6 Substrate | Non-substrate | 0.7665 |
| CYP450 3A4 Substrate | Non-substrate | 0.5653 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8403 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8706 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9146 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9278 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9976 |
| Non-inhibitor | 0.9717 | |
| AMES Toxicity | Non AMES toxic | 0.9077 |
| Carcinogens | Non-carcinogens | 0.6360 |
| Fish Toxicity | Low FHMT | 0.8592 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9690 |
| Honey Bee Toxicity | Low HBT | 0.6073 |
| Biodegradation | Not ready biodegradable | 0.5378 |
| Acute Oral Toxicity | III | 0.6925 |
| Carcinogenicity (Three-class) | Non-required | 0.6744 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3419 | LogS |
| Caco-2 Permeability | 0.9505 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6228 | LD50, mol/kg |
| Fish Toxicity | 2.6381 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4404 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty amides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acyl amines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
From ClassyFire