2,4,4-TRIMETHYL-1,6-HEXANEDIAMINE
General Information
| Mainterm | 2,4,4-TRIMETHYL-1,6-HEXANEDIAMINE |
| CAS Reg.No.(or other ID) | 3236-54-2 |
| Regnum |
177.1500 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76714 |
| IUPAC Name | 2,4,4-trimethylhexane-1,6-diamine |
| InChI | InChI=1S/C9H22N2/c1-8(7-11)6-9(2,3)4-5-10/h8H,4-7,10-11H2,1-3H3 |
| InChI Key | DPQHRXRAZHNGRU-UHFFFAOYSA-N |
| Canonical SMILES | CC(CC(C)(C)CCN)CN |
| Molecular Formula | C9H22N2 |
| Wikipedia | 2,4,4-trimethyl-1,6-hexanediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.289 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 99.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z 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 D w D B A A Q C A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A I A g A A A A A A A E A A A A A E Q A A A P 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 | 52.0 |
| Monoisotopic Mass | 158.178 |
| Exact Mass | 158.178 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9024 |
| Human Intestinal Absorption | HIA+ | 0.9411 |
| Caco-2 Permeability | Caco2+ | 0.6410 |
| P-glycoprotein Substrate | Substrate | 0.6849 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8673 |
| Non-inhibitor | 0.5726 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7005 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9282 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8822 |
| CYP450 2D6 Substrate | Non-substrate | 0.5873 |
| CYP450 3A4 Substrate | Non-substrate | 0.6630 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8878 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8913 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8704 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8924 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9468 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9503 |
| Non-inhibitor | 0.6735 | |
| AMES Toxicity | Non AMES toxic | 0.9406 |
| Carcinogens | Carcinogens | 0.5287 |
| Fish Toxicity | High FHMT | 0.7624 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9752 |
| Honey Bee Toxicity | Low HBT | 0.5701 |
| Biodegradation | Not ready biodegradable | 0.9321 |
| Acute Oral Toxicity | III | 0.8385 |
| Carcinogenicity (Three-class) | Non-required | 0.6445 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2425 | LogS |
| Caco-2 Permeability | 0.9125 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3678 | LD50, mol/kg |
| Fish Toxicity | 1.4714 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2838 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
From ClassyFire