IMINO-BIS-PROPYLAMINE
General Information
| Mainterm | IMINO-BIS-PROPYLAMINE |
| CAS Reg.No.(or other ID) | 56-18-8 |
| Regnum |
176.180 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5942 |
| IUPAC Name | N'-(3-aminopropyl)propane-1,3-diamine |
| InChI | InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 |
| InChI Key | OTBHHUPVCYLGQO-UHFFFAOYSA-N |
| Canonical SMILES | C(CN)CNCCCN |
| Molecular Formula | C6H17N3 |
| Wikipedia | dipropylenetriamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 131.223 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 41.6 |
| 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 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 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 | 64.1 |
| Monoisotopic Mass | 131.142 |
| Exact Mass | 131.142 |
| XLogP3 | None |
| XLogP3-AA | -1.4 |
| 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+ | 0.6165 |
| Human Intestinal Absorption | HIA+ | 0.9567 |
| Caco-2 Permeability | Caco2+ | 0.7004 |
| P-glycoprotein Substrate | Non-substrate | 0.5436 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8982 |
| Non-inhibitor | 0.6917 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6432 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9088 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9030 |
| CYP450 2D6 Substrate | Non-substrate | 0.5606 |
| CYP450 3A4 Substrate | Non-substrate | 0.8389 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7746 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8867 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9516 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9048 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9329 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7539 |
| Non-inhibitor | 0.7815 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6083 |
| Fish Toxicity | Low FHMT | 0.7956 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9116 |
| Honey Bee Toxicity | Low HBT | 0.5942 |
| Biodegradation | Ready biodegradable | 0.6129 |
| Acute Oral Toxicity | III | 0.8264 |
| Carcinogenicity (Three-class) | Non-required | 0.6363 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5227 | LogS |
| Caco-2 Permeability | 0.7342 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3625 | LD50, mol/kg |
| Fish Toxicity | 2.5966 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3130 | 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