N-Methylphenethylamine

Details

• Internal ID: 9c514220-a05a-4bd1-be4d-a5a7e2d60058
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: N-methyl-2-phenylethanamine
• SMILES (Canonical): CNCCC1=CC=CC=C1
• SMILES (Isomeric): CNCCC1=CC=CC=C1
• InChI: InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
• InChI Key: SASNBVQSOZSTPD-UHFFFAOYSA-N
• Popularity: 109 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃N
• Molecular Weight: 135.21 g/mol
• Exact Mass: 135.104799419 g/mol
• Topological Polar Surface Area (TPSA): 12.00 Ų
• XlogP: 1.90

Synonyms

• 589-08-2
• N-Methyl-2-phenylethanamine
• Benzeneethanamine, N-methyl-
• N-Methyl-2-phenylethylamine
• N-Methyl-N-(2-phenylethyl)amine
• Methyl-phenethyl-amine
• N-Methyl-phenethylamine
• 1-Phenyl-2-methylaminoethane
• PHENETHYLAMINE, N-METHYL-
• Methyl(2-Phenylethyl)Amine
• WIN 5553
• 1-Phenyl-2-methylamino-aethan
• N-Methyl phenethylamine
• NSC 113957
• N-Phenethylmethylamine
• N-Methylbenzeneethanamine
• N-methyl-N-phenethylamine
• (2-phenylethyl)methylamine
• CHEMBL45763
• N-Methyl-.beta.-phenethylamine
• N-Methyl-.beta.-phenylaethylamin
• N-Methyl-.beta.-phenylethylamine
• MFCD00008291
• NSC-113957
• .alpha.-Phenyl-.beta.-methylaminoethane
• 02N4V81704
• N-Methyl-beta-phenylethylamine
• N-Methylphenethylamine (hydrochloride)
• alpha-Phenyl-beta-methylaminoethane
• EINECS 209-632-3
• BRN 0636347
• N-Methyl-beta-phenylaethylamin [German]
• 1-Phenyl-2-methylamino-aethan [German]
• N-Methyl-beta-phenylaethylamin
• methylphenethylamine
• UNII-02N4V81704
• N-methylphenethyl amine
• n-methylphenylethylamine
• N-methyl-phenethyl-amine
• n-phenethyl-n-methylamine
• N-(Phenylethyl)methylamine
• N-methyl-N-phenethyl amine
• SCHEMBL1878
• N-methyl-2-phenylelthylamine
• N-methyl-2-phenyl-ethylamine
• MLS000515893
• WLN: 1M2R
• N-methyl-N-(phenylethyl)amine
• N-Methyl-2-phenylethanamine #
• N-Methyl-phenethylamine, 99%
• N-methyl-2-phenylethan-1-amine
• SASNBVQSOZSTPD-UHFFFAOYSA-
• DTXSID10207629
• HMS2269O20
• AR1058
• BDBM50240500
• NSC113957
• (2-(METHYLAMINO)ETHYL)BENZENE
• AKOS000143475
• AC-2677
• NCGC00247064-01
• (S)-benzyl?1-hydroxypropan-2-ylcarbamate
• AS-45014
• SMR000112362
• SY002512
• FT-0632454
• M1950
• EN300-33069
• AB00666252-05
• A936662
• Q6951380
• InChI=1/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5857	Q96RJ0	Trace amine-associated receptor 1	250 nM	EC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.11%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.02%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.16%	95.50%

Plants that contains it

• Alhagi maurorum
• Gleditsia triacanthos
• Senegalia berlandieri
• Vachellia rigidula

Cross-Links

• PubChem: 11503
• LOTUS: LTS0165019
• wikiData: Q6951380