N-Methylaniline
PubChem CID: 7515
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| Compound Synonyms | N-METHYLANILINE, 100-61-8, Methylaniline, Benzenamine, N-methyl-, N-Methyl aniline, Monomethylaniline, Methylphenylamine, N-Methylbenzenamine, N-Monomethylaniline, Aniline, N-methyl-, N-Phenylmethylamine, (Methylamino)benzene, N-Methylaminobenzene, Anilinomethane, N-Methylphenylamine, Monomethyl aniline, Benzeneamine, N-methyl-, methyl-phenyl-amine, NSC 3502, CCRIS 2870, N-Methyl-N-phenylamine, HSDB 1654, EINECS 202-870-9, UNII-TH45GK410O, UN2294, DTXSID9021841, CHEBI:15733, AI3-19498, ANILINE,N-METHYL, NSC-3502, METHYLANILINE [MI], DTXCID301841, TH45GK410O, EC 202-870-9, UN 2294, (methylamino) benzene, MFCD00008283, Methylanilines, N-metylaniline, N-Methlaniline, N-methyl-aniline, NMethylbenzenamine, NMethylphenylamine, NMonomethylaniline, NPhenylmethylamine, Aniline, Nmethyl, NMethylaminobenzene, methyl(phenyl)amine, methyl-phenyl amine, n-methylphenyl amine, N-methyl phenylamine, N-methyl-benzenamine, Benzeneamine, Nmethyl, N-Methylanilinium ion, N-methyl-phenyl-amine, n-phenyl-n-methylamine, N-Methylaniline, 98%, N-Methylaniline (ACGIH), N-Methyl-N-phenylamine #, Monomethyl aniline (OSHA), N-Methylaniline, >=99%, SCHEMBL4454, WLN: 1MR, METHYLANILINE (MONO), MLS002415757, BIDD:ER0250, BIDD:GT0230, Benzenamine, N-methyl-(9CI), CHEMBL170781, SCHEMBL1415355, CHEBI:25275, NSC3502, HMS3039I05, N-Methylaniline, analytical standard, Tox21_200298, STL183283, AKOS000119086, BENZENEAMINE,N-METHYL-(9 CI), FM37894, RP10006, N-Methylaniline [UN2294] [Poison], NCGC00091265-01, NCGC00091265-02, NCGC00257852-01, AS-12865, BP-31133, CAS-100-61-8, SMR001370917, N-Methylaniline, purum, >=98.0% (GC), M0147, NS00010869, EN300-19055, C02299, Q1959597, F2190-0405, Z104472478, 1MR |
|---|---|
| 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 | Aminoacids |
| Deep Smiles | CNcccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | N-methylaniline, also known as methylphenylamine or N-methylbenzenamine, is a member of the class of compounds known as phenylalkylamines. Phenylalkylamines are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. N-methylaniline is soluble (in water) and a strong basic compound (based on its pKa). N-methylaniline can be found in a number of food items such as carrot, wild carrot, orange bell pepper, and red bell pepper, which makes N-methylaniline a potential biomarker for the consumption of these food products. N-Methylaniline (NMA) is an aniline derivative. It is an organic compound with the chemical formula C6H5NH(CH3). The substance exists as a colorless or slightly yellow viscous liquid and turns brown when exposed to air. The chemical is insoluble in water. It is used as a latent and coupling solvent and is also used as an intermediate for dyes, agrochemicals and other organic products manufacturing. NMA is toxic and exposure can cause damage to the central nervous system and can also cause liver and kidney failure . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, O94782, O95398 |
| Iupac Name | N-methylaniline |
| Prediction Hob | 1.0 |
| Class | Organonitrogen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Target Id | NPT210 |
| Xlogp | 1.7 |
| Superclass | Organic nitrogen compounds |
| Subclass | Amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H9N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFBPFSWMIHJQDM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.483 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 1.817 |
| Synonyms | (methylamino)benzene, Aniline, n-methyl-, Aniline,n-methyl, Anilinomethane, Benzenamine, n-methyl-, Benzeneamine, n-methyl-, Benzenenamine, n-methyl-, MA, Methylaniline, Methylphenylamine, Monomethyl aniline, Monomethylaniline, N-methlaniline, N-methyl aniline, N-methyl-n-phenylamine, N-methylaminobenzene, N-methylaniline, N-Methylaniline [UN2294] [Poison], N-methylanilinium ion, N-methylbenzenamine, N-methylphenylamine, N-monomethylaniline, N-phenylmethylamine, (Methylamino)benzene, N-Methyl-N-phenylamine, N-Methylaminobenzene, N-Methylbenzenamine, N-Methylphenylamine, N-Monomethylaniline, N-Phenylmethylamine, Methylaniline hydrochloride, n-methylaniline |
| Esol Class | Soluble |
| Functional Groups | cNC |
| Compound Name | N-Methylaniline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 107.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 107.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 107.15 |
| 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 | -2.0391671999999996 |
| Inchi | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 |
| Smiles | CNC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylalkylamines |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all