N-Methylbenzylamine
PubChem CID: 7669
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| Compound Synonyms | N-METHYLBENZYLAMINE, 103-67-3, N-Benzylmethylamine, N-methyl-1-phenylmethanamine, Methylbenzylamine, Benzylmethylamine, Benzyl(methyl)amine, Benzenemethanamine, N-methyl-, Benzylamine, N-methyl-, N-Benzyl-N-methylamine, N-Methy-N-benzylamine, Benzyl-methyl-amine, BENZYLAMINE, N-METHYL, N-methyl-N-benzylamine, methyl benzylamine, N-Methyl(phenyl)methanamine, NSC 8059, MFCD00008289, N-benzyl-methylamine, N-methyl benzylamine, N-methyl-N-(phenylmethyl)amine, N-methylbenzenemethanamine, EINECS 203-133-4, N-methyl-1-phenyl-methanamine, AI3-26793, 7KN7F4X49E, DTXSID9048439, EC 203-133-4, NSC-8059, AR1001, methylbezylamine, benzyl methylamine, benzyl-methylamine, NBenzylmethylamine, HNMeBzl, NMethyNbenzylamine, N-benzylmethanamine, benzyl methyl amine, methyl-benzyl amine, N-benzyl methylamine, N-methyl-benzylamine, N-methylbenzyl amine, N-benzyl methyl amine, N-benzyl-methyl amine, N-methyl -benzylamine, N-methyl benzyl amine, N-methyl-benzyl amine, (-)-methylbenzylamine, Methylbenzylamine, N-, omega-Methylaminotoluene, Spectrum_001362, N-benzyl methyl ammonium, Methyl(phenylmethyl)amine, N-benzyl-N-methyl-amine, N-methyl-N-benzyl amine, Spectrum4_001764, Spectrum5_000347, Racemic methylbenzyl amine, N-methyl-benzenemethanamine, Benzenemethanamine, Nmethyl, BENZYLAMINE, NMETHYL, N-(Phenylmethyl)methylamine, N-Benzylmethylamine, 97%, SCHEMBL2271, CHEMBL1338, UNII-7KN7F4X49E, Benzylamine, Nmethyl (8CI), KBioGR_002247, KBioSS_001842, MLS004773900, Benzylamine, N-methyl-(8CI), DTXCID9028413, KBio2_001842, KBio2_004410, KBio2_006978, NSC8059, STR02536, STL196319, AKOS000119094, CS-W007426, HY-W007426, SDCCGMLS-0066901.P001, NCGC00166047-01, SMR000112361, M0164, NS00007234, EN300-18191, BRD-K44558320-003-01-7, Q23978278, Z57327124, F2190-0316, InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H, 203-133-4 |
|---|---|
| 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 | Phenylalanine-derived alkaloids |
| Deep Smiles | CNCcccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | N-methylbenzylamine, also known as N-benzyl methyl ammonium or N-benzyl-N-methylamine, is a member of the class of compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. N-methylbenzylamine is slightly soluble (in water) and a very strong basic compound (based on its pKa). N-methylbenzylamine can be found in carrot and wild carrot, which makes N-methylbenzylamine a potential biomarker for the consumption of these food products. This compound may be prepared by the reductive amination of acetophenone under various standard conditions for this type of reaction. One major route for this chemical uses the Mignonac reaction, a one-pot protocol using hydrogen gas as the reducing agent: The Leuckart reaction, using ammonium formate, is another method for this transformation . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylmethylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-methyl-1-phenylmethanamine |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H11N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIWRFSMVIUAEBX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | 0.386 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.012 |
| Synonyms | Benzylmethylamine, Methylbenzylamine, N-Benzyl-n-methylamine, N-Benzylmethylamine, N-Methy-n-benzylamine, N-Methyl-1-phenylmethanamine, N-Methyl(phenyl)methanamine, N-Methylbenzylamine, benzylamine, methyl, n-methylbenzlamine |
| Esol Class | Very soluble |
| Functional Groups | CNC |
| Compound Name | N-Methylbenzylamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 121.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 121.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9102679333333326 |
| Inchi | InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 |
| Smiles | CNCC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:ISBN:9780896038776