DIETHYLAMINOPROPYLAMINE
General Information
| Mainterm | DIETHYLAMINOPROPYLAMINE |
| CAS Reg.No.(or other ID) | 104-78-9 |
| Regnum |
175.300 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61011 |
| IUPAC Name | N',N'-diethylpropane-1,3-diamine |
| InChI | InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3 |
| InChI Key | QOHMWDJIBGVPIF-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CCCN |
| Molecular Formula | C7H18N2 |
| Wikipedia | N,N-diethyl-1,3-propanediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.235 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 50.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e B j 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 A H A A Q A A A A C A D B A A Q C A A N A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A A A Q A A E A A A A E 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 | 29.3 |
| Monoisotopic Mass | 130.147 |
| Exact Mass | 130.147 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8454 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6903 |
| P-glycoprotein Substrate | Substrate | 0.5598 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9102 |
| Non-inhibitor | 0.9185 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6238 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9781 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8994 |
| CYP450 2D6 Substrate | Substrate | 0.5379 |
| CYP450 3A4 Substrate | Non-substrate | 0.7696 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6417 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9107 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8900 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9149 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9443 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9708 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8185 |
| Non-inhibitor | 0.6376 | |
| AMES Toxicity | Non AMES toxic | 0.9601 |
| Carcinogens | Carcinogens | 0.6279 |
| Fish Toxicity | High FHMT | 0.6055 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6061 |
| Honey Bee Toxicity | Low HBT | 0.6515 |
| Biodegradation | Not ready biodegradable | 0.7553 |
| Acute Oral Toxicity | III | 0.8475 |
| Carcinogenicity (Three-class) | Non-required | 0.6564 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3989 | LogS |
| Caco-2 Permeability | 0.9077 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3426 | LD50, mol/kg |
| Fish Toxicity | 1.6586 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2234 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines |
| Direct Parent | Trialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
From ClassyFire