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Molecule
N-Ethyl-4-Methylaniline
CAS: 622-57-1 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-57-1
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
622-57-1
SMILES
CCNc1ccc(C)cc1
InChI Key
AASABFUMCBTXRL-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
Names and Synonyms
- N-Ethyl-4-Methylaniline Synonym
- Benzenamine, N-ethyl-4-methyl- Synonym
- p-Toluidine, N-ethyl- Synonym
- N-Ethyl-4-methylbenzenamine Synonym
- N-Ethyl-p-toluidine Synonym
- p-Methyl-N-ethylaniline Synonym
- N-Ethyl-4-methylaniline Synonym
- N-Ethyl-p-methylaniline Synonym
- N-Ethyl-4-toluidine Synonym
- NSC 8889 Synonym
- 4-(Ethylamino)toluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1NCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AASABFUMCBTXRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-4-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.42682 | RDKit |
| 2.4268 | RDKit | |
| Molar Refractivity | 45.34270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
