1-Phenylethylamine

Details

• Internal ID: 6a7efc0e-ba7a-4634-b49c-1d4bf193a562
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-phenylethanamine
• SMILES (Canonical): CC(C1=CC=CC=C1)N
• SMILES (Isomeric): CC(C1=CC=CC=C1)N
• InChI: InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
• InChI Key: RQEUFEKYXDPUSK-UHFFFAOYSA-N
• Popularity: 778 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): 26.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1-Phenylethylamine
• 618-36-0
• ALPHA-METHYLBENZYLAMINE
• DL-alpha-Methylbenzylamine
• alpha-Phenylethylamine
• 1-Phenethylamine
• 98-84-0
• alpha-Aminoethylbenzene
• 1-Amino-1-phenylethane
• 1-phenylethan-1-amine
• a-methylbenzylamine
• alpha-Methylbenzenemethanamine
• alpha-Phenethylamine
• DL-1-Phenylethylamine
• Sumine 2079
• 1-Fenylethylamin
• Ethanamine, 1-phenyl-
• Ethylamine, 1-phenyl-
• a-phenylethylamine
• 1-Phenyl-ethylamine
• Benzenemethanamine, .alpha.-methyl-
• (1-Aminoethyl)benzene
• DL-a-methylbenzyla
• Benzene, (1-amino-ethyl)-
• Benzylamine, .alpha.-methyl-
• .alpha.-Phenethylamine
• .alpha.-Phenylethylamine
• a-methylbenzenemethanamine
• .alpha.-Methylbenzylamine
• HZ9DM6B2MT
• CHEBI:670
• CHEMBL278059
• (+/-)-alpha-Methylbenzylamine
• NSC-8391
• Benzenemethaneamine, .alpha.-methyl-
• (S)-.alpha.-Methylbenzenemethanamine
• MFCD00008069
• Benzenemethanamine, .alpha.-methyl-, (S)-
• (S)-alpha-methyl benzylamine
• UNII-HZ9DM6B2MT
• 1-Fenylethylamin [Czech]
• Benzylamine, alpha-methyl-
• (S)-(-)-a-methyl-benzylamine
• a-phenethylamine
• Timepidiumbromide
• (S)-(-)-.alpha.-Methylbenzylamine
• HSDB 2742
• l-phenylethylamine
• Benzenemethanamine, alpha-methyl-
• a-aminoethylbenzene
• Benzenemethaneamine, alpha-methyl-
• NSC 8391
• 1-phenylethyl amine
• EINECS 202-706-6
• EINECS 210-545-8
• phenylethan-1-amine
• 1-Phenyl ethylamine
• DL-1-phenethylamine
• alpha-methylbezylamine
• (1-phenylethyl)amine
• 1-phenyl-ethyl-amine
• 1-Phenylethanamine #
• rac-1-phenylethanamine
• dl-1-phenylethyl amine
• 1-Phenyl-1-ethanamine
• alpha-methyl benzylamine
• alpha-methyl-benzylamine
• alpha-methylbenzyl amine
• (rs)-1-phenylethylamine
• 1(r,s)-phenylethylamine
• AI3-03116
• (+)-1-phenylethylamine
• (-)-1-phenylethylamine
• alpha-methyl benzyl amine
• DL-alpha-Phenylethylamine
• (-)alpha-phenylethylamine
• racemic 1-phenylethanamine
• racemic 1-phenylethylamine
• SCHEMBL830
• (-)-alpha-phenylethylamine
• EC 210-545-8
• (+) alpha-methylbenzylamine
• (+)-alpha-methylbenzylamine
• (+)1-phenylethan-1-amine
• (+/-)-1-phenylethanamine
• (-)-alpha-methylbenzylamine
• (+/-)-1-Phenylethylamine
• (RS)-alpha-methylbenzylamine
• (-)-.alpha.-Phenethylamine
• (+)-alpha-methyl-benzylamine
• (-) alpha-methyl-benzylamine
• (-)-alpha-methyl-benzylamine
• WLN: 1M1R
• (+/-)-1-phenyl-ethanamine
• (+/-)-1-Phenyl-ethylamine
• alpha-Methylbenzylamine, 99%
• racemic alpha-methylbenzylamine
• (+)-alpha-methyl benzyl amine
• (+/-)-1-(phenyl)ethylamine
• (-) alpha methyl benzyl amine
• SCHEMBL4701869
• 1-PHENETHYLAMINE [HSDB]
• .ALPHA.-AMINOETHYLBENZENE
• L(-)-.alpha.-Methylbenzylamine
• DTXSID40862301
• L-(-)-.alpha.-Phenylethylamine
• NSC8391
• (+/-)- alpha -Methylbenzylamine
• (-)-alpha-methylbenzenemethanamine
• BCP32849
• DL-.ALPHA.-METHYLBENZYLAMINE
• (R)-.alpha.-Methylbenzenemethanamine
• BDBM50023171
• STK397443
• AKOS000119070
• AKOS016039387
• racemic alpha-methyl-benzenemethanamine
• (RS)-.ALPHA.-METHYLBENZYLAMINE
• .ALPHA.-METHYLBENZENEMETHANAMINE
• .ALPHA.-METHYLBENZYLAMINE [MI]
• CS-W013564
• PS-4601
• (+/-)-.ALPHA.-PHENETHYLAMINE
• (+/-)-.ALPHA.-PHENYLETHYLAMINE
• (R,S)-.ALPHA. METHYLBENZYLAMINE
• AS-80972
• Benzenemethanamine, .alpha.-methyl-, (R)-
• BENZYLAMINE, .ALPHA.-METHYL-, DL-
• AM20060838
• Benzylamine, .alpha.-methyl-, (.+/-.)-
• FT-0601072
• FT-0604486
• FT-0658781
• M0165
• EN300-17925
• C02455
• D77753
• DL-|A-Methylbenzylamine DL-|A-Phenylethylamine
• (S)-1-phenylethanamine;(1S)-1-phenylethanamine
• Benzenemethanamine, .alpha.-methyl-, (.+/-.)-
• N-FMOC-AMINO-4-KETOCYCLOHEXYLCARBOXYLICACID
• Q3560549
• W-105090
• Z57102377
• F0798-0597

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9230	92.30%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.9088	90.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9774	97.74%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9694	96.94%
CYP3A4 substrate	-	0.8425	84.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5258	52.58%
CYP3A4 inhibition	-	0.9356	93.56%
CYP2C9 inhibition	-	0.9502	95.02%
CYP2C19 inhibition	-	0.9386	93.86%
CYP2D6 inhibition	-	0.8221	82.21%
CYP1A2 inhibition	-	0.8774	87.74%
CYP2C8 inhibition	-	0.9926	99.26%
CYP inhibitory promiscuity	-	0.9166	91.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6368	63.68%
Eye corrosion	+	0.9827	98.27%
Eye irritation	+	0.9028	90.28%
Skin irritation	+	0.9180	91.80%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7828	78.28%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.8802	88.02%
skin sensitisation	+	0.8131	81.31%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7419	74.19%
Acute Oral Toxicity (c)	III	0.8481	84.81%
Estrogen receptor binding	-	0.9691	96.91%
Androgen receptor binding	-	0.7850	78.50%
Thyroid receptor binding	-	0.8628	86.28%
Glucocorticoid receptor binding	-	0.9139	91.39%
Aromatase binding	-	0.9221	92.21%
PPAR gamma	-	0.9371	93.71%
Honey bee toxicity	-	0.9478	94.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	92.41%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.48%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.76%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	85.34%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.34%	93.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.98%	93.81%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.04%	97.23%

Plants that contains it

• Alhagi maurorum
• Cannabis sativa
• Pancratium biflorum
• Prosopis alba
• Senegalia berlandieri
• Turbinicarpus pseudopectinatus

Cross-Links

• PubChem: 7408
• LOTUS: LTS0263690
• wikiData: Q3560549