2-ISOPROPYL-N,2,3-TRIMETHYLBUTYRAMIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-ISOPROPYL-N,2,3-TRIMETHYLBUTYRAMIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 51115-67-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65300 |
| IUPAC Name | N,2,3-trimethyl-2-propan-2-ylbutanamide |
| InChI | InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12) |
| InChI Key | RWAXQWRDVUOOGG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C)(C(C)C)C(=O)NC |
| Molecular Formula | C10H21NO |
| Wikipedia | methyl diisopropyl propionamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 171.284 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 153.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 g A Q A A A A D w C B g A Q C A A L A A A 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 A A B I A g A A E A A A A A g A A 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 | 29.1 |
| Monoisotopic Mass | 171.162 |
| Exact Mass | 171.162 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9935 |
| Human Intestinal Absorption | HIA+ | 0.9777 |
| Caco-2 Permeability | Caco2+ | 0.7414 |
| P-glycoprotein Substrate | Non-substrate | 0.8409 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9417 |
| Non-inhibitor | 0.9769 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9388 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5148 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8061 |
| CYP450 2D6 Substrate | Non-substrate | 0.8592 |
| CYP450 3A4 Substrate | Non-substrate | 0.5069 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9384 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8943 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9194 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9065 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9681 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9053 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9971 |
| Non-inhibitor | 0.9684 | |
| AMES Toxicity | Non AMES toxic | 0.9904 |
| Carcinogens | Non-carcinogens | 0.5700 |
| Fish Toxicity | Low FHMT | 0.9336 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9578 |
| Honey Bee Toxicity | High HBT | 0.5956 |
| Biodegradation | Not ready biodegradable | 0.7953 |
| Acute Oral Toxicity | III | 0.8046 |
| Carcinogenicity (Three-class) | Non-required | 0.5746 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2461 | LogS |
| Caco-2 Permeability | 1.6955 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6591 | LD50, mol/kg |
| Fish Toxicity | 2.0326 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8745 | 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 - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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