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1-Propanone, 3-(Dimethylamino)-1-Phenyl-, Hydrochloride (1:1)
CAS: 879-72-1 | C11H16ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
879-72-1
Molecular Formula:
C11H16ClNO
Molecular Mass:
213.71 g/mol
Names and Synonyms:
1-Propanone, 3-(Dimethylamino)-1-Phenyl-, Hydrochloride (1:1)
1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1)
Propiophenone, 3-(dimethylamino)-, hydrochloride
1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride
β-Dimethylaminopropiophenone hydrochloride
3-(Dimethylamino)propiophenone hydrochloride
Dimethylaminopropiophenone hydrochloride
3-(Dimethylamino)-1-phenyl-1-propanone hydrochloride
Dimethyl(3-oxo-3-phenylpropyl)ammonium chloride
NSC 629913
Identifiers:
SMILES:
CN(C)CCC(=O)c1ccccc1.Cl
InChI:
InChI=1S/C11H15NO.ClH/c1-12(2)9-8-11(13)10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3;1H
Key Properties
Melting Point
153-156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.71 g/mol | CAS Common Chemistry |
| 213.70800000000003 g/mol | RDKit | |
| 213.092041812 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO.ClH/c1-12(2)9-8-11(13)10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DKNDBIIKSJWQFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-156 °C | CAS Common Chemistry |
| Name | 1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 2.2428000000000003 | RDKit |
| Molar Refractivity | 61.19150000000004 | RDKit |
