N,N'-BIS(3-AMINOPROPYL)ETHYLENEDIAMINE
General Information
Mainterm | N,N'-BIS(3-AMINOPROPYL)ETHYLENEDIAMINE |
CAS Reg.No.(or other ID) | 10563-26-5 |
Regnum |
176.180 177.2550 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 25378 |
IUPAC Name | N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine |
InChI | InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 |
InChI Key | RXFCIXRFAJRBSG-UHFFFAOYSA-N |
Canonical SMILES | C(CN)CNCCNCCCN |
Molecular Formula | C8H22N4 |
Wikipedia | 1,5,8,12-tetraazadodecane |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 174.292 |
Hydrogen Bond Donor Count | 4 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 9 |
Complexity | 67.5 |
CACTVS Substructure Key Fingerprint | A A A D c e B z 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 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 A A A L 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 Q A A A Q A A U 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 | 76.1 |
Monoisotopic Mass | 174.184 |
Exact Mass | 174.184 |
XLogP3 | None |
XLogP3-AA | -1.8 |
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- | 0.5743 |
Human Intestinal Absorption | HIA+ | 0.7833 |
Caco-2 Permeability | Caco2+ | 0.6156 |
P-glycoprotein Substrate | Substrate | 0.6255 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9307 |
Non-inhibitor | 0.8716 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.6810 |
Distribution | ||
Subcellular localization | Lysosome | 0.8958 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.9076 |
CYP450 2D6 Substrate | Non-substrate | 0.6082 |
CYP450 3A4 Substrate | Non-substrate | 0.8244 |
CYP450 1A2 Inhibitor | Inhibitor | 0.6143 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8936 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9412 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8843 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9778 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9720 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7254 |
Non-inhibitor | 0.7871 | |
AMES Toxicity | AMES toxic | 0.5424 |
Carcinogens | Non-carcinogens | 0.6483 |
Fish Toxicity | Low FHMT | 0.5322 |
Tetrahymena Pyriformis Toxicity | Low TPT | 0.7300 |
Honey Bee Toxicity | Low HBT | 0.6058 |
Biodegradation | Not ready biodegradable | 0.6633 |
Acute Oral Toxicity | III | 0.8622 |
Carcinogenicity (Three-class) | Non-required | 0.6573 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -0.5017 | LogS |
Caco-2 Permeability | 0.4553 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.1309 | LD50, mol/kg |
Fish Toxicity | 2.3553 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.1571 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic nitrogen compounds |
Class | Organonitrogen compounds |
Subclass | Amines |
Intermediate Tree Nodes | Secondary amines |
Direct Parent | Dialkylamines |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Secondary 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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
From ClassyFire