2-Cyclohexylethylamine

Details

• Internal ID: 6cbac6aa-200f-4a04-a8ee-fc5c8631777a
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Primary amines > Monoalkylamines
• IUPAC Name: 2-cyclohexylethanamine
• SMILES (Canonical): C1CCC(CC1)CCN
• SMILES (Isomeric): C1CCC(CC1)CCN
• InChI: InChI=1S/C8H17N/c9-7-6-8-4-2-1-3-5-8/h8H,1-7,9H2
• InChI Key: HFACYWDPMNWMIW-UHFFFAOYSA-N
• Popularity: 23 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇N
• Molecular Weight: 127.23 g/mol
• Exact Mass: 127.136099547 g/mol
• Topological Polar Surface Area (TPSA): 26.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-Cyclohexylethylamine
• 2-Cyclohexyl-ethylamine
• Cyclohexaneethanamine
• Cyclohexaneethylamine
• 2-Aminoethylcyclohexane
• ETHYLAMINE, 2-CYCLOHEXYL-
• NSC 59005
• WIN 5522-2
• EINECS 224-673-7
• Cyclohexaneethanamine (9CI)
• NSC 44879
• BRN 2689115
• DTXSID60196170
• 4-12-00-00133 (Beilstein Handbook Reference)
• RefChem:86628
• Cyclohexaneethylamine (8CI)
• DTXCID70118661
• 224-673-7
• 4442-85-7
• 2-Cyclohexylethan-1-Amine
• 2-CYCLOHEXYL-ETHYLAMINE HYDROCHLORIDE
• MFCD00058668
• CHEMBL19428
• NSC-44879
• NSC-59005
• WLN: L6TJ A2Z
• 2-Cyclohexyl ethylamine
• 2-cyclohexylehylamine
• XWL8YSK9QV
• (2-Aminoethyl)cyclohexane
• SCHEMBL79025
• SCHEMBL127960
• SCHEMBL493848
• orb1991853
• SCHEMBL3971757
• SCHEMBL4658505
• SCHEMBL11319456
• SCHEMBL27806432
• ALBB-016002
• NSC44879
• NSC59005
• 2-cyclohexyl-ethylamine, AldrichCPR
• BDBM50028627
• AKOS000187805
• AB02346
• AS-18864
• SY024339
• DB-008813
• C2765
• NS00004819
• EN300-35782
• 442C857
• F220401

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.5894	58.94%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.9207	92.07%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9738	97.38%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.9513	95.13%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9463	94.63%
CYP3A4 substrate	-	0.7462	74.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5281	52.81%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.8924	89.24%
CYP2C19 inhibition	-	0.6973	69.73%
CYP2D6 inhibition	-	0.5322	53.22%
CYP1A2 inhibition	+	0.7066	70.66%
CYP2C8 inhibition	-	0.8347	83.47%
CYP inhibitory promiscuity	-	0.7390	73.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7065	70.65%
Eye corrosion	+	0.9956	99.56%
Eye irritation	+	0.9433	94.33%
Skin irritation	+	0.9205	92.05%
Skin corrosion	+	0.9955	99.55%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5772	57.72%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6218	62.18%
skin sensitisation	-	0.5391	53.91%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7368	73.68%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7002	70.02%
Acute Oral Toxicity (c)	III	0.5020	50.20%
Estrogen receptor binding	-	0.9208	92.08%
Androgen receptor binding	-	0.9225	92.25%
Thyroid receptor binding	-	0.8498	84.98%
Glucocorticoid receptor binding	-	0.8307	83.07%
Aromatase binding	-	0.8689	86.89%
PPAR gamma	-	0.9140	91.40%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.6898	68.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.12%	93.04%
CHEMBL4581	P52732	Kinesin-like protein 1	89.28%	93.18%
CHEMBL237	P41145	Kappa opioid receptor	88.87%	98.10%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.81%	97.23%
CHEMBL1968	P07099	Epoxide hydrolase 1	87.69%	98.57%
CHEMBL3012	Q13946	Phosphodiesterase 7A	86.96%	99.29%
CHEMBL3384	Q16512	Protein kinase N1	86.95%	80.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.78%	95.50%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	86.36%	95.61%
CHEMBL226	P30542	Adenosine A1 receptor	86.04%	95.93%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.61%	95.27%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.49%	98.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.26%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.07%	99.18%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	84.24%	96.67%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.36%	90.71%
CHEMBL3785	Q8TDS4	Hydroxycarboxylic acid receptor 2	83.31%	94.05%
CHEMBL1782	P14324	Farnesyl diphosphate synthase	82.75%	92.38%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.63%	82.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.58%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.21%	91.11%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.25%	94.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.10%	82.69%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.85%	95.58%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.70%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.30%	95.89%

Plants that contains it

• Vachellia rigidula

Cross-Links

• PubChem: 20509
• LOTUS: LTS0187710
• wikiData: Q72459928