N,N-DIMETHYL-1,3-PROPANEDIAMINE
General Information
| Mainterm | N,N-DIMETHYL-1,3-PROPANEDIAMINE |
| CAS Reg.No.(or other ID) | 109-55-7 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7993 |
| IUPAC Name | N',N'-dimethylpropane-1,3-diamine |
| InChI | InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3 |
| InChI Key | IUNMPGNGSSIWFP-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)CCCN |
| Molecular Formula | C5H14N2 |
| Wikipedia | 3-dimethylaminopropylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.181 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 35.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 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 = = |
| Topological Polar Surface Area | 29.3 |
| Monoisotopic Mass | 102.116 |
| Exact Mass | 102.116 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9139 |
| Human Intestinal Absorption | HIA+ | 0.9782 |
| Caco-2 Permeability | Caco2+ | 0.7287 |
| P-glycoprotein Substrate | Substrate | 0.5270 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9464 |
| Non-inhibitor | 0.9569 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5612 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9670 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8781 |
| CYP450 2D6 Substrate | Substrate | 0.5827 |
| CYP450 3A4 Substrate | Non-substrate | 0.6439 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8591 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9571 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9586 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9619 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9939 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9243 |
| Non-inhibitor | 0.7348 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5129 |
| Fish Toxicity | Low FHMT | 0.6667 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9659 |
| Honey Bee Toxicity | Low HBT | 0.6643 |
| Biodegradation | Not ready biodegradable | 0.5087 |
| Acute Oral Toxicity | III | 0.8269 |
| Carcinogenicity (Three-class) | Non-required | 0.7535 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9740 | LogS |
| Caco-2 Permeability | 1.1103 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7693 | LD50, mol/kg |
| Fish Toxicity | 2.0993 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6772 | 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