N-Methylphenethylamine
PubChem CID: 11503
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| Compound Synonyms | N-Methylphenethylamine, 589-08-2, N-Methyl-2-phenylethanamine, Benzeneethanamine, N-methyl-, N-Methyl-2-phenylethylamine, N-Methyl-N-(2-phenylethyl)amine, 1-Phenyl-2-methylaminoethane, Methyl-phenethyl-amine, N-Methyl-phenethylamine, PHENETHYLAMINE, N-METHYL-, N-methyl-2-phenyl-ethanamine, WIN 5553, 1-Phenyl-2-methylamino-aethan, Methyl(2-Phenylethyl)Amine, N-Phenethylmethylamine, N-Methyl-beta-phenylethylamine, N-Methyl phenethylamine, NSC 113957, N-Methylbenzeneethanamine, N-methyl-N-phenethylamine, alpha-Phenyl-beta-methylaminoethane, (2-phenylethyl)methylamine, EINECS 209-632-3, N-Methyl-beta-phenylaethylamin, BRN 0636347, N-Methyl-beta-phenylaethylamin [German], N-Methyl-.beta.-phenethylamine, 1-Phenyl-2-methylamino-aethan [German], n-methylphenylethylamine, n-phenethyl-n-methylamine, MFCD00008291, NSC-113957, CHEMBL45763, 02N4V81704, SASNBVQSOZSTPD-UHFFFAOYSA-, N-Methyl-.beta.-phenylaethylamin, N-Methyl-.beta.-phenylethylamine, DTXSID10207629, (2-(METHYLAMINO)ETHYL)BENZENE, .alpha.-Phenyl-.beta.-methylaminoethane, N-Methylphenethylamine (hydrochloride), methylphenethylamine, UNII-02N4V81704, N-methylphenethyl amine, N-methyl-phenethyl-amine, N-(Phenylethyl)methylamine, N-methyl-N-phenethyl amine, SCHEMBL1878, N-Methyl-beta-phenethylamine, 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%, benzene, (2-methylamino)ethyl-, DTXCID10130120, HMS2269O20, Benzeneethanamine, N-methyl-(9CI), AR1058, BBL100182, BDBM50240500, NSC113957, STL512357, AKOS000143475, AC-2677, FM52869, NCGC00247064-01, NCGC00247064-02, AS-45014, SMR000112362, SY002512, DB-053282, M1950, NS00034035, EN300-33069, AB00666252-05, Q6951380, 209-632-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylethylamines |
| Deep Smiles | CNCCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | N-methylphenethylamine, also known as N-methylphenethylamine hydrochloride or N-methylphenethylamine, conjugate acid, is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. N-methylphenethylamine is slightly soluble (in water) and a very strong basic compound (based on its pKa). N-methylphenethylamine can be found in a number of food items such as apple, white cabbage, carrot, and cabbage, which makes N-methylphenethylamine a potential biomarker for the consumption of these food products. N-Methylphenethylamine (NMPEA) is a naturally occurring trace amine neuromodulator in humans that is derived from the trace amine, phenethylamine (PEA). It has been detected in human urine (<1 μg over 24 hours) and is produced by phenylethanolamine N-methyltransferase with phenethylamine as a substrate. PEA and NMPEA are both alkaloids that are found in a number of different plant species as well. Some Acacia species, such as A. rigidula, contain remarkably high levels of NMPEA (~2300–5300 ppm). NMPEA is also present at low concentrations (< 10 ppm) in a wide range of foodstuffs . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenethylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-methyl-2-phenylethanamine |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT976, NPT524 |
| Xlogp | 1.9 |
| Superclass | Benzenoids |
| Subclass | Phenethylamines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SASNBVQSOZSTPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.259 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.543 |
| Synonyms | &alpha, -phenyl-&beta, -methylaminoethane, 1-Phenyl-2-methylamino-aethan, 1-Phenyl-2-methylaminoethane, Alpha-phenyl-beta-methylaminoethane, Benzeneethanamine, n-methyl-, Benzeneethanamine, N-methyl- (9CI), Methyl-phenethyl-amine, N-(phenylethyl)methylamine, N-methyl-&beta, -phenethylamine, N-methyl-&beta, -phenylaethylamin, N-methyl-&beta, -phenylethylamine, N-Methyl-2-phenylethanamine, N-Methyl-2-phenylethylamine, N-Methyl-beta-phenethylamine, N-methyl-beta-phenylaethylamin, N-methyl-beta-phenylethylamine, N-Methyl-N-(2-phenylethyl)amine, N-methyl-phenethylamine, N-methylbenzeneethanamine, N-Methylphenethylamine, N-methylphenylethylamine, Phenethylamine, n-methyl-, N-Methylphenethylamine hydrochloride, N-Methylphenethylamine sodium, N-Methylphenethylamine, conjugate acid, N-Methylphenylethylamine, n-methyl-β-phenylethylamine, n-methylphenethylamine |
| Esol Class | Soluble |
| Functional Groups | CNC |
| Compound Name | N-Methylphenethylamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 135.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.127602 |
| Inchi | InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 |
| Smiles | CNCCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenethylamines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all