Trimethylamine

Details

Top
Internal ID 3904f453-a42e-449d-a20f-aa432a336889
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
IUPAC Name N,N-dimethylmethanamine
SMILES (Canonical) CN(C)C
SMILES (Isomeric) CN(C)C
InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3
InChI Key GETQZCLCWQTVFV-UHFFFAOYSA-N
Popularity 8,852 references in papers

Physical and Chemical Properties

Top
Molecular Formula C3H9N
Molecular Weight 59.11 g/mol
Exact Mass 59.073499291 g/mol
Topological Polar Surface Area (TPSA) 3.20 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.18
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
N,N-dimethylmethanamine
75-50-3
Methanamine, N,N-dimethyl-
N-Trimethylamine
Dimethylmethaneamine
Trimethylamin
(CH3)3N
FEMA No. 3241
FEMA Number 3241
N,N,N-trimethylamine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Trimethylamine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9425 94.25%
Caco-2 - 0.5432 54.32%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8571 85.71%
Subcellular localzation Lysosomes 0.7284 72.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9722 97.22%
OATP1B3 inhibitior + 0.9552 95.52%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9622 96.22%
P-glycoprotein inhibitior - 0.9892 98.92%
P-glycoprotein substrate - 0.9909 99.09%
CYP3A4 substrate - 0.7630 76.30%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate + 0.5187 51.87%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.9536 95.36%
CYP2C19 inhibition - 0.9508 95.08%
CYP2D6 inhibition - 0.9610 96.10%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition - 0.9992 99.92%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5899 58.99%
Eye corrosion + 0.9973 99.73%
Eye irritation + 0.9861 98.61%
Skin irritation + 0.8073 80.73%
Skin corrosion + 0.9341 93.41%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7743 77.43%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.8677 86.77%
skin sensitisation - 0.7479 74.79%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.9444 94.44%
Mitochondrial toxicity - 0.8164 81.64%
Nephrotoxicity + 0.6664 66.64%
Acute Oral Toxicity (c) II 0.7608 76.08%
Estrogen receptor binding - 0.8906 89.06%
Androgen receptor binding - 0.9514 95.14%
Thyroid receptor binding - 0.8377 83.77%
Glucocorticoid receptor binding - 0.8608 86.08%
Aromatase binding - 0.8810 88.10%
PPAR gamma - 0.8992 89.92%
Honey bee toxicity - 0.8589 85.89%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.8465 84.65%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.07% 96.09%

Cross-Links

Top
PubChem 1146
NPASS NPC246534
ChEMBL CHEMBL439723