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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 Weight:
145.205 g/mol
Names and Synonyms:
4-Ethynyl-N,N-Dimethylaniline
Benzenamine, 4-ethynyl-N,N-dimethyl-
Aniline, p-ethynyl-N,N-dimethyl-
4-Ethynyl-N,N-dimethylbenzenamine
[p-(Dimethylamino)phenyl]acetylene
p-Ethynyl-N,N-dimethylaniline
4-(Dimethylamino)phenylethyne
4-Dimethylaminophenylacetylene
1-Ethynyl-4-(dimethylamino)benzene
4-Ethynyl-N,N-dimethylaniline
4-Ethynylphenyl-N,N-dimethylamine
N-(4-Ethynylphenyl)-N,N-dimethylamine
1-(Dimethylamino)-4-ethynylbenzene
(4-Ethynylphenyl)dimethylamine
N,N-Methyl-4-ethynylaniline
4-Ethynyl-N,N-dimethylaminobenzene
[4-(N,N-Dimethylamino)phenyl]acetylene
N,N-Dimethyl-4-ethynylaniline
p-(N,N-Dimethylamino)phenylacetylene
Identifiers:
SMILES:
C#Cc1ccc(N(C)C)cc1
InChI:
InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.205 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.089149352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7339 | RDKit |
| molecular_mass | 145.20 g/mol | Legacy Database |
| cas-canonical-smile | C#CC1=CC=C(C=C1)N(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZWMAYLMVFSCMMS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 52-53 °C None | Legacy Database |
| cas-name | 4-Ethynyl-N,N-dimethylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 48.70400000000002 | RDKit |
