Diethylaminoethyl Methacrylate

Details

• Internal ID: 4727fa1a-1231-4166-a1fc-8d617c8a20b7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
• IUPAC Name: 2-(diethylamino)ethyl 2-methylprop-2-enoate
• InChI: InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3
• InChI Key: SJIXRGNQPBQWMK-UHFFFAOYSA-N
• Popularity: 395 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉NO₂
• Molecular Weight: 185.26 g/mol
• Exact Mass: 185.141578849 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 105-16-8
• Diethylaminoethyl methacrylate
• Daktose B
• N,N-DIETHYLAMINOETHYL METHACRYLATE
• 2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester
• 2-(N,N-Diethylamino)ethyl methacrylate
• Methacrylic acid, 2-(diethylamino)ethyl ester
• NSC 14490
• 2-(diethylamino)ethyl 2-methylprop-2-enoate
• N5SI2E7HOU
• 25119-82-8
• Ethanol, 2-(diethylamino)-, methacrylate (ester)
• 2-Diethylaminoethyl methacrylate
• DTXSID4026713
• 2-Diethylaminoethylester kyseliny methakrylove
• 2-(Diethylamino)ethylmethacrylate
• NSC-14490
• .beta.-(Diethylamino)ethyl methacrylate
• .beta.-(N,N-Diethylamino)ethyl methacrylate
• (2-(Methacryloyloxy)ethyl)diethylamine
• HSDB 5365
• EINECS 203-275-7
• UNII-N5SI2E7HOU
• BRN 1761794
• 2-Diethylaminoethylester kyseliny methakrylove [Czech]
• ACRYESTER DE
• AGEFLEX FM 2PTZ
• Methacrylic Acid 2-(Diethylamino)ethyl Ester
• EC 203-275-7
• SCHEMBL14874
• Ethanol, methacrylate (ester)
• DTXCID506713
• CHEMBL3182085
• 2-(Diethylamino)ethyl Methacrylate (stabilized with MEHQ)
• beta-diethylaminoethyl methacrylate
• NSC14490
• Tox21_200763
• GE 710
• MFCD00038314
• AKOS015904434
• CS-W016943
• DS-4801
• 2-(N',N'-diethylamino)ethylmethacrylate
• NCGC00248824-01
• NCGC00258317-01
• 2-(Diethylamino)ethyl 2-methylacrylate #
• CAS-105-16-8
• 2-N.N-DIETHYLAMINOETHYLMETHACRYLATE
• 2-(diethylamino)ethyl 2-methyl-2-propenoate
• DIETHYLAMINOETHYL METHACRYLATE [INCI]
• FT-0624876
• M0562
• DIETHYL(2-(METHACRYLOYLOXY)ETHYL)AMINE
• D71047
• J-001351
• 2-(N,N-DIETHYLAMINO)ETHYL METHACRYLATE [HSDB]
• Q27284584
• 2-(Diethylamino)ethyl Methacrylate, (stabilized with MEHQ)
• 2-(Diethylamino)ethyl methacrylate, contains ~100 ppm Phenothiazine as stabilizer, 99%
• 2-(Diethylamino)ethyl methacrylate, contains 1500 ppm MEHQ as inhibitor, 99%
• InChI=1/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9424	94.24%
Caco-2	+	0.9229	92.29%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4727	47.27%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9192	91.92%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	-	0.5880	58.80%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.7161	71.61%
CYP3A4 inhibition	-	0.8414	84.14%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.8887	88.87%
CYP2D6 inhibition	-	0.6599	65.99%
CYP1A2 inhibition	-	0.5285	52.85%
CYP2C8 inhibition	-	0.9307	93.07%
CYP inhibitory promiscuity	-	0.7370	73.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5002	50.02%
Eye corrosion	+	0.7481	74.81%
Eye irritation	+	0.9460	94.60%
Skin irritation	+	0.6428	64.28%
Skin corrosion	+	0.6830	68.30%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6982	69.82%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6575	65.75%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6021	60.21%
Acute Oral Toxicity (c)	III	0.8198	81.98%
Estrogen receptor binding	-	0.9472	94.72%
Androgen receptor binding	-	0.9371	93.71%
Thyroid receptor binding	-	0.8291	82.91%
Glucocorticoid receptor binding	-	0.8286	82.86%
Aromatase binding	-	0.7527	75.27%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.9076	90.76%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.6648	66.48%

Targets

Proven Targets:

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	96.46%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.44%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.68%	94.73%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.73%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 61012
• LOTUS: LTS0228404
• wikiData: Q27284584