XYLYLENEDIAMINE, M-
General Information
| Mainterm | XYLYLENEDIAMINE, M- |
| CAS Reg.No.(or other ID) | 1477-55-0 |
| Regnum |
175.300 177.1200 177.1500 177.1630 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15133 |
| IUPAC Name | [3-(aminomethyl)phenyl]methanamine |
| InChI | InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2 |
| InChI Key | FDLQZKYLHJJBHD-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)CN)CN |
| Molecular Formula | C8H12N2 |
| Wikipedia | 1,3-benzenedimethanamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.198 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 83.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w A A A A A A A A A A A B A A A A H A A Q A A A A D A D B G A Q w A I B A A A C A A i B C A A C C A A A g A A A I i I A A B I g I I C K A k R G A I A B g g A A I i A c Q g E A O A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.0 |
| Monoisotopic Mass | 136.1 |
| Exact Mass | 136.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.8296 |
| Human Intestinal Absorption | HIA+ | 0.9641 |
| Caco-2 Permeability | Caco2+ | 0.7082 |
| P-glycoprotein Substrate | Non-substrate | 0.7173 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9809 |
| Non-inhibitor | 0.8959 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6452 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7526 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9050 |
| CYP450 2D6 Substrate | Non-substrate | 0.7130 |
| CYP450 3A4 Substrate | Non-substrate | 0.8917 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6233 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5195 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8048 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8338 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6293 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8592 |
| Non-inhibitor | 0.8667 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5102 |
| Fish Toxicity | High FHMT | 0.5928 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9658 |
| Honey Bee Toxicity | Low HBT | 0.5821 |
| Biodegradation | Not ready biodegradable | 0.8207 |
| Acute Oral Toxicity | III | 0.8097 |
| Carcinogenicity (Three-class) | Non-required | 0.6157 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2177 | LogS |
| Caco-2 Permeability | 1.3486 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1975 | LD50, mol/kg |
| Fish Toxicity | 1.8013 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0925 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylmethylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmethylamines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
From ClassyFire