N,N-DIMETHYLPHENETHYLAMINE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | N,N-DIMETHYLPHENETHYLAMINE |
| FEMA Number | 4248 |
| CAS Reg.No.(or other ID) | 1126-71-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25125 |
| IUPAC Name | N,N-dimethyl-2-phenylethanamine |
| InChI | InChI=1S/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 |
| InChI Key | TXOFSCODFRHERQ-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)CCC1=CC=CC=C1 |
| Molecular Formula | C10H15N |
| Wikipedia | N,N-dimethyl-2-phenethylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 149.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 93.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B y 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 w A A A A A A A A A A A B A A A A H A A A A A A A D A D B G A Q y A I M A A A C A A i B C A A A C A A A g A A A I i A A I A I g I I C K A k R G E I A A g g A A I i A c Q g I A O 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 | 3.2 |
| Monoisotopic Mass | 149.12 |
| Exact Mass | 149.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9700 |
| Human Intestinal Absorption | HIA+ | 0.9861 |
| Caco-2 Permeability | Caco2+ | 0.9058 |
| P-glycoprotein Substrate | Non-substrate | 0.5103 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9693 |
| Non-inhibitor | 0.9710 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6670 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6540 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8062 |
| CYP450 2D6 Substrate | Substrate | 0.8051 |
| CYP450 3A4 Substrate | Substrate | 0.5185 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6608 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7279 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9452 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9833 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9723 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7510 |
| Non-inhibitor | 0.7518 | |
| AMES Toxicity | Non AMES toxic | 0.9204 |
| Carcinogens | Non-carcinogens | 0.6400 |
| Fish Toxicity | High FHMT | 0.7670 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8186 |
| Honey Bee Toxicity | Low HBT | 0.6314 |
| Biodegradation | Not ready biodegradable | 0.6981 |
| Acute Oral Toxicity | II | 0.7216 |
| Carcinogenicity (Three-class) | Non-required | 0.7513 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4821 | LogS |
| Caco-2 Permeability | 1.8249 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5767 | LD50, mol/kg |
| Fish Toxicity | 1.3398 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2416 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenethylamines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenethylamine - Aralkylamine - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. |
From ClassyFire