N,N-Dimethylaniline

Details

• Internal ID: 8d26ad12-d1fe-4edd-87f5-32fdd92163b1
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines
• IUPAC Name: N,N-dimethylaniline
• SMILES (Canonical): CN(C)C1=CC=CC=C1
• SMILES (Isomeric): CN(C)C1=CC=CC=C1
• InChI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChI Key: JLTDJTHDQAWBAV-UHFFFAOYSA-N
• Popularity: 4,247 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁N
• Molecular Weight: 121.18 g/mol
• Exact Mass: 121.089149355 g/mol
• Topological Polar Surface Area (TPSA): 3.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.75
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 121-69-7
• Dimethylphenylamine
• Dimethylaniline
• N,N-Dimethylbenzenamine
• Benzenamine, N,N-dimethyl-
• N,N-Dimethylphenylamine
• (Dimethylamino)benzene
• N,N-Dimethylbenzeneamine
• Dwumetyloanilina
• Aniline, N,N-dimethyl-
• Versneller NL 63/10
• NCI-C56428
• NL 63-10P
• DTXSID2020507
• NSC-7195
• DTXCID60507
• CHEBI:16269
• RefChem:6047
• DTXSID8027377
• CHEBI:23806
• DTXCID301323373
• 204-493-5
• 7426719369
• N,N-(Dimethylamino)benzene
• Dimethyl-phenyl-amine
• Dimethylaniline, N,N-
• NSC 7195
• MFCD00008304
• N,N-Dimethyl-N-phenylamine
• N,N-DIMETHYL-ANILINE
• 86362-18-7
• dimethyl aniline
• Dwumetyloanilina [Polish]
• CAS-121-69-7
• N-N-Dimethylaniline
• CCRIS 2381
• N, N-Dimethylaniline
• HSDB 1179
• N,N-dimethylaminobenzene
• EINECS 204-493-5
• UN2253
• dimethyl-aniline
• AI3-17284
• n-dimethylaniline
• N,N-dimethyaniline
• N,N-dimethylamline
• N,N dimethylaniline
• N,N-dimethylaniiine
• PhNMe2
• n,n,-dimethylaniline
• N,N-dirnethylaniline
• N,N-dimethyl aniline
• UNII-7426719369
• N,N-dimethyl-Benzenamine
• EC 204-493-5
• N,N-Dimethylaniline sulfate
• PhN(CH3)2
• SCHEMBL8277
• N,N-Dimethylaniline, 99%
• SCHEMBL20664
• SCHEMBL60023
• SCHEMBL96230
• MLS002222341
• BIDD:ER0332
• SCHEMBL127066
• N,N-Dimethyl-N-phenylamine #
• CHEMBL371654
• SCHEMBL3222178
• SCHEMBL6275822
• SCHEMBL7589659
• SCHEMBL7590508
• SCHEMBL7879117
• SCHEMBL10849333
• N,N-DIMETHYLANILINE [MI]
• N,N-Dimethylaniline [UN2253]
• N,N-dimethylaniline,sulfuric acid
• NSC7195
• WLN: 1N1 & R
• N,N-DIMETHYLANILINE [HSDB]
• N,N-DIMETHYLANILINE [IARC]
• N,N-Dimethylaniline, LR, >=99%
• Tox21_201813
• Tox21_300036
• MSK001175
• SBB040814
• STL268843
• AKOS000119088
• FD00090
• UN 2253
• NCGC00090724-01
• NCGC00090724-02
• NCGC00090724-03
• NCGC00254056-01
• NCGC00259362-01
• LS-13434
• N,N-DIMETHYLANILINE [EP IMPURITY]
• SMR001252235
• N,N-Dimethylaniline [UN2253] [Poison]
• N,N-Dimethylaniline, ReagentPlus(R), 99%
• D0665
• D3866
• N,N-Dimethylaniline, for synthesis, 99.5%
• NS00010833
• ST45255290
• EN300-18960
• C02846
• D95371
• F098810
• N,N-Dimethylaniline, SAJ first grade, >=99.0%
• Q310473
• F0001-0348
• N,N-Dimethylaniline, purified by redistillation, >=99.5%
• Benzenamine,N,N-dimethyl-,oxidized,molybdatetungstatephosphates
• InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H
• 101357-19-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	+	0.9338	93.38%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5228	52.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9076	90.76%
P-glycoprotein inhibitior	-	0.9913	99.13%
P-glycoprotein substrate	-	0.9840	98.40%
CYP3A4 substrate	-	0.7478	74.78%
CYP2C9 substrate	-	0.8220	82.20%
CYP2D6 substrate	+	0.5310	53.10%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.9293	92.93%
CYP2C19 inhibition	-	0.8224	82.24%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.5565	55.65%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.7391	73.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6420	64.20%
Carcinogenicity (trinary)	Warning	0.5293	52.93%
Eye corrosion	+	0.9480	94.80%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8596	85.96%
Skin corrosion	+	0.9034	90.34%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7102	71.02%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6024	60.24%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5609	56.09%
Acute Oral Toxicity (c)	III	0.8210	82.10%
Estrogen receptor binding	-	0.8643	86.43%
Androgen receptor binding	-	0.7866	78.66%
Thyroid receptor binding	-	0.7568	75.68%
Glucocorticoid receptor binding	-	0.7591	75.91%
Aromatase binding	-	0.8450	84.50%
PPAR gamma	-	0.8588	85.88%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.9600	96.00%
Fish aquatic toxicity	+	0.7438	74.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.42%	94.62%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.82%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 949
• LOTUS: LTS0037863
• wikiData: Q310473