N-Ethylaniline
PubChem CID: 7670
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| Compound Synonyms | N-ETHYLANILINE, 103-69-5, Ethylaniline, Benzenamine, N-ethyl-, N-Ethylbenzenamine, N-Ethyl aniline, Anilinoethane, Ethylphenylamine, Aniline, N-ethyl-, N-Ethyl-N-phenylamine, Aethylanilin, N-Ethylaminobenzene, N-Ethylbenzenamino, N-Ethylbenzeneamino, Aethylanilin [German], NSC 8736, CCRIS 4641, Monoethylaniline, HSDB 5354, N-Ethyl-aniline, ethyl-phenyl-amine, EINECS 203-135-5, UNII-7E45L4I2PS, UN2272, BRN 0507468, DTXSID1025271, AI3-15346, ANILINE,N-ETHYL, NSC-8736, ETHYLANILINE, N-, ETHYLANILINE [MI], MFCD00009025, N-ETHYLANILINE [HSDB], 7E45L4I2PS, DTXCID405271, CHEBI:34870, EC 203-135-5, 4-12-00-00250 (Beilstein Handbook Reference), UN 2272, AETHYLANILIN (GERMAN), CAS-103-69-5, ethylanilines, ethyl aniline, Ethyl-aniline, NEthylbenzenamine, NEthylbenzenamino, phenyl ethylamine, Aniline, Nethyl, n-ethylphenylamine, NEthylaminobenzene, NEthylbenzeneamino, NEthylNphenylamine, phenyl ethyl amine, n-ethylbenzeneamine, Benzenamine, Nethyl, N-Ethylaniline, 98%, SCHEMBL7709, WLN: 2MR, MLS001050106, BIDD:ER0269, CHEMBL455541, NSC8736, Tox21_201766, Tox21_300605, STL163504, AKOS000119087, N-Ethylaniline [UN2272] [Poison], NC-0218, NCGC00091714-01, NCGC00091714-02, NCGC00091714-03, NCGC00254485-01, NCGC00259315-01, SMR001216587, E0059, NS00006269, EN300-19056, A800786, Q1959590, F2190-0406, Z104472482 |
|---|---|
| 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 |
| Deep Smiles | CCNcccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | N-ethylaniline, also known as N-ethylbenzenamine, 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-ethylaniline is slightly soluble (in water) and a strong basic compound (based on its pKa). N-ethylaniline can be found in tea, which makes N-ethylaniline a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-ethylaniline |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H11N |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OJGMBLNIHDZDGS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Synonyms | Aethylanilin, Aethylanilin(german), Aniline, n-ethyl-, Aniline,n-ethyl, Anilinoethane, Benzenamine, n-ethyl-, Ethylaniline, Ethylphenylamine, Monoethylaniline, N-ethyl aniline, N-ethyl-n-phenylamine, N-ethylaminobenzene, N-ethylanIIIne, N-ethylaniline, N-Ethylaniline [UN2272] [Poison], N-ethylbenzenamine, N-ethylbenzenamino, N-ethylbenzeneamino, 0-ethylaniline |
| Esol Class | Soluble |
| Functional Groups | cNC |
| Compound Name | N-Ethylaniline |
| 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 |
| Inchi | InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 |
| Smiles | CCNC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279