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Molecule
4-Ethynyl-N,N-Dimethylaniline
CAS: 17573-94-3 · C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17573-94-3
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
17573-94-3
SMILES
C#Cc1ccc(N(C)C)cc1
InChI Key
ZWMAYLMVFSCMMS-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3
Names and Synonyms
- 4-Ethynyl-N,N-Dimethylaniline Synonym
- Benzenamine, 4-ethynyl-N,N-dimethyl- Synonym
- Aniline, p-ethynyl-N,N-dimethyl- Synonym
- 4-Ethynyl-N,N-dimethylbenzenamine Synonym
- [p-(Dimethylamino)phenyl]acetylene Synonym
- p-Ethynyl-N,N-dimethylaniline Synonym
- 4-(Dimethylamino)phenylethyne Synonym
- 4-Dimethylaminophenylacetylene Synonym
- 1-Ethynyl-4-(dimethylamino)benzene Synonym
- 4-Ethynyl-N,N-dimethylaniline Synonym
- 4-Ethynylphenyl-N,N-dimethylamine Synonym
- N-(4-Ethynylphenyl)-N,N-dimethylamine Synonym
- 1-(Dimethylamino)-4-ethynylbenzene Synonym
- (4-Ethynylphenyl)dimethylamine Synonym
- N,N-Methyl-4-ethynylaniline Synonym
- 4-Ethynyl-N,N-dimethylaminobenzene Synonym
- [4-(N,N-Dimethylamino)phenyl]acetylene Synonym
- N,N-Dimethyl-4-ethynylaniline Synonym
- p-(N,N-Dimethylamino)phenylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.205 g/mol | RDKit | |
| Canonical SMILES | C#CC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWMAYLMVFSCMMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | 4-Ethynyl-N,N-dimethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.7339 | RDKit |
| 1.87 | chempirical lib | |
| Molar Refractivity | 48.70400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 145.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
