2,4-Diaminotoluene

Details

• Internal ID: 2da5ba9e-495b-42c5-b311-75805821c8df
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes > Aminotoluenes > Diaminotoluenes
• IUPAC Name: 4-methylbenzene-1,3-diamine
• InChI: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
• InChI Key: VOZKAJLKRJDJLL-UHFFFAOYSA-N
• Popularity: 1,092 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀N₂
• Molecular Weight: 122.17 g/mol
• Exact Mass: 122.084398327 g/mol
• Topological Polar Surface Area (TPSA): 52.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 95-80-7
• 4-methylbenzene-1,3-diamine
• 2,4-Toluenediamine
• TOLUENE-2,4-DIAMINE
• m-Toluenediamine
• 1,3-Benzenediamine, 4-methyl-
• Developer mtd
• Developer T
• Fourrine M
• m-Tolylenediamine
• Benzofur MT
• Developer DBJ
• Eucanine GB
• Pelagol J
• Tertral G
• Pelagol Grey J
• 2,4-Toluene diamine
• Developer MT-CF
• Zogen developer H
• Brown for Fur T
• Fourrine 94
• Tolylene-2,4-diamine
• Nako TMT
• Zoba GKE
• 2,4-Diaminotoluol
• 2,4-Tolamine
• 4-m-Tolylenediamine
• Developer B
• Fouramine J
• 2,4-Diamino-1-toluene
• 3-Amino-p-toluidine
• 5-Amino-o-toluidine
• Developer DB
• Developer MC
• Developer MT
• 4-Methyl-1,3-benzenediamine
• Pontamine Developer TN
• Renal MD
• 4-Methyl-m-phenylenediamine
• Developer 14
• Toluenediamine
• 2,4-Diaminotoluen
• m-Toluylendiamin
• 2,4-Diamino-1-methylbenzene
• meta-Tolylenediamine
• Toluenediamine, o-
• RCRA waste number U221
• C.I. Oxidation Base 35
• 1,3-Diamino-4-methylbenzene
• CI Oxidation Base 35
• m-Toluylendiamin [Czech]
• NCI-C02302
• 2,4-Tolylenediamine
• m-Toluylenediamine
• C.I. Oxidation base 200
• 4-Methyl-1,3-phenylenediamine
• IS1AKN4HYB
• DTXSID4020402
• CHEBI:34237
• MFCD00007804
• DTXCID00402
• Fouramine
• CAS-95-80-7
• Azogen developer H
• 2,4-Diaminotoluen [Czech]
• CCRIS 202
• NCI-C023O2
• 1-Methyl-2,4-phenylenediamine
• 3-amino-p-tolui dine
• C.I. Oxidation Base
• HSDB 2849
• C.I. oxidation ba se
• UNII-IS1AKN4HYB
• 3-amino-4-methylaniline
• EINECS 202-453-1
• UN1709
• BRN 2205839
• toluylendiamin
• AI3-03717
• Four amine
• 4-Methyl-1,3-benzenediamine labeled with tritium
• 2,4-diamino toluene
• 2,4-diamino-toluene
• 71111-07-4
• 2,4-Diaminotoluene (2,4-toluene diamine)
• 3-amino-4-methyl-aniline
• EC 202-453-1
• SCHEMBL15010
• 2,4-Diaminotoluene, 98%
• 4-13-00-00235 (Beilstein Handbook Reference)
• 91696-44-5
• MLS001055347
• BIDD:ER0683
• 1,3-Benzenediamine, 4-methyl-, labeled with tritium
• 4-methyl-benzene-1,3-diamine
• CHEMBL541230
• (5-amino-2-methyl-phenyl)-amine
• 2,4-DIAMINOTOLUENE [IARC]
• Tox21_201411
• Tox21_300143
• TOLUENE-2,4-DIAMINE [HSDB]
• AKOS000119800
• UN 1709
• 2,4-Diaminotoluene, analytical standard
• NCGC00090717-01
• NCGC00090717-02
• NCGC00090717-03
• NCGC00090717-04
• NCGC00254214-01
• NCGC00258962-01
• AC-14889
• SMR000673562
• VS-02912
• 2,4-Toluylenediamine or 2,4-toluenediamine
• D0123
• FT-0609976
• FT-0666393
• EN300-18287
• D89597
• 4-Methyl-m-phenylenediamine, analytical standard
• Q209195
• W-100157
• Z57825344
• F3034-0052
• 95-80-7; 25376-45-8(unspecifiedisomer); 26764-44-3
• 2,4-Toluylenediamine or 2,4-toluenediamine [UN1709] [Poison]
• InChI=1/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H
• Toluenes (2,4-diaminotoluene, p-nitrotoluene, 4-chloro-o-phenylenediamine
• 1,3-Benzenediamine,4-methyl-,coupled with diazotized 4-methyl-1,3-phenylenediamine,diazotized m-phenylenediamine,diazotized m-toluidine,m-phenylenediamine and m-toluidine,acetates

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9658	96.58%
Caco-2	+	0.9025	90.25%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Lysosomes	0.6839	68.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9755	97.55%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8836	88.36%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.9406	94.06%
CYP3A4 substrate	-	0.8113	81.13%
CYP2C9 substrate	-	0.8375	83.75%
CYP2D6 substrate	+	0.4103	41.03%
CYP3A4 inhibition	-	0.8932	89.32%
CYP2C9 inhibition	-	0.8234	82.34%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9836	98.36%
CYP1A2 inhibition	+	0.8756	87.56%
CYP2C8 inhibition	-	0.9487	94.87%
CYP inhibitory promiscuity	-	0.5094	50.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7073	70.73%
Eye corrosion	+	0.6451	64.51%
Eye irritation	+	0.9974	99.74%
Skin irritation	-	0.8023	80.23%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	+	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7124	71.24%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.8885	88.85%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5655	56.55%
Acute Oral Toxicity (c)	II	0.7158	71.58%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.6659	66.59%
Thyroid receptor binding	-	0.8088	80.88%
Glucocorticoid receptor binding	-	0.8060	80.60%
Aromatase binding	-	0.8397	83.97%
PPAR gamma	-	0.7574	75.74%
Honey bee toxicity	-	0.9728	97.28%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.8135	81.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	88.64%	95.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.96%	93.65%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.72%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.61%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.48%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7261
• LOTUS: LTS0116701
• wikiData: Q209195