N-Ethylaniline

Details

• Internal ID: 4487f421-6254-4d48-9bca-717051bcc33c
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines > Phenylalkylamines
• IUPAC Name: N-ethylaniline
• SMILES (Canonical): CCNC1=CC=CC=C1
• SMILES (Isomeric): CCNC1=CC=CC=C1
• InChI: InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChI Key: OJGMBLNIHDZDGS-UHFFFAOYSA-N
• Popularity: 766 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): 12.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 103-69-5
• Ethylaniline
• Benzenamine, N-ethyl-
• N-Ethyl aniline
• N-Ethylbenzenamine
• Ethylphenylamine
• Anilinoethane
• N-Ethyl-N-phenylamine
• Aniline, N-ethyl-
• N-Ethylaminobenzene
• Aethylanilin
• Monoethylaniline
• N-Ethyl-aniline
• NSC 8736
• ethyl-phenyl-amine
• N-Ethylaniline-d5
• 7E45L4I2PS
• DTXSID1025271
• CHEBI:34870
• NSC-8736
• MFCD00009025
• N-Ethylbenzenamino
• N-Ethylbenzeneamino
• DTXCID405271
• 844665-21-0
• Aethylanilin [German]
• CAS-103-69-5
• CCRIS 4641
• HSDB 5354
• EINECS 203-135-5
• UN2272
• BRN 0507468
• ethylanilines
• UNII-7E45L4I2PS
• ethyl aniline
• Ethyl-aniline
• AI3-15346
• phenyl ethylamine
• ?N-Ethylaniline
• phenyl ethyl amine
• ANILINE,N-ETHYL
• N-Ethylaniline, 98%
• ETHYLANILINE, N-
• ETHYLANILINE [MI]
• EC 203-135-5
• SCHEMBL7709
• WLN: 2MR
• 4-12-00-00250 (Beilstein Handbook Reference)
• MLS001050106
• BIDD:ER0269
• N-ETHYLANILINE [HSDB]
• CHEMBL455541
• NSC8736
• Tox21_201766
• Tox21_300605
• AKOS000119087
• N-Ethylaniline [UN2272] [Poison]
• NC-0218
• UN 2272
• NCGC00091714-01
• NCGC00091714-02
• NCGC00091714-03
• NCGC00254485-01
• NCGC00259315-01
• SMR001216587
• E0059
• FT-0652432
• EN300-19056
• A800786
• Q1959590
• W-108842
• F2190-0406
• Z104472482
• InChI=1/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.8999	89.99%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7383	73.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9092	90.92%
P-glycoprotein inhibitior	-	0.9932	99.32%
P-glycoprotein substrate	-	0.9180	91.80%
CYP3A4 substrate	-	0.8105	81.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4914	49.14%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.7051	70.51%
CYP2C19 inhibition	+	0.5572	55.72%
CYP2D6 inhibition	-	0.7964	79.64%
CYP1A2 inhibition	+	0.8995	89.95%
CYP2C8 inhibition	-	0.8552	85.52%
CYP inhibitory promiscuity	-	0.5700	57.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6939	69.39%
Eye corrosion	+	0.9603	96.03%
Eye irritation	+	0.9765	97.65%
Skin irritation	+	0.8418	84.18%
Skin corrosion	+	0.6825	68.25%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7468	74.68%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.8160	81.60%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5085	50.85%
Acute Oral Toxicity (c)	III	0.7496	74.96%
Estrogen receptor binding	-	0.8892	88.92%
Androgen receptor binding	-	0.7421	74.21%
Thyroid receptor binding	-	0.7486	74.86%
Glucocorticoid receptor binding	-	0.9106	91.06%
Aromatase binding	-	0.8539	85.39%
PPAR gamma	-	0.8605	86.05%
Honey bee toxicity	-	0.9916	99.16%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.7047	70.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.97%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.56%	94.62%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 7670
• LOTUS: LTS0024641
• wikiData: Q1959590