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Molecule
N,N-Diethyl-P-Toluidine
CAS: 613-48-9 · C11H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-48-9
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
613-48-9
SMILES
CCN(CC)c1ccc(C)cc1
InChI Key
HKJNHYJTVPWVGV-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
Names and Synonyms
- N,N-Diethyl-P-Toluidine Systematic Name
- Benzenamine, N,N-diethyl-4-methyl- Synonym
- p-Toluidine, N,N-diethyl- Synonym
- N,N-Diethyl-4-methylbenzenamine Synonym
- N,N-Diethyl-4-methylaniline Synonym
- N,N-Diethyl-p-toluidine Synonym
- p-Methyl-N,N-diethylaniline Synonym
- 4-(Diethylamino)toluene Synonym
- 4-Methyl-N,N-diethylaniline Synonym
- N,N-Diethyl-p-methylaniline Synonym
- NSC 8709 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.264 g/mol | RDKit | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1N(CC)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKJNHYJTVPWVGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diethyl-p-toluidine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 2.8412200000000007 | RDKit |
| 2.8412 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 54.74000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 163.136099544 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 = 163.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
