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Molecule
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
Identifiers
CAS Registry Number
879-72-1
SMILES
CN(C)CCC(=O)c1ccccc1.Cl
InChI Key
DKNDBIIKSJWQFL-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Propanone, 3-(Dimethylamino)-1-Phenyl-, Hydrochloride (1:1) Systematic Name
- 1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1) Synonym
- Propiophenone, 3-(dimethylamino)-, hydrochloride Synonym
- 1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride Synonym
- β-Dimethylaminopropiophenone hydrochloride Synonym
- 3-(Dimethylamino)propiophenone hydrochloride Synonym
- Dimethylaminopropiophenone hydrochloride Synonym
- 3-(Dimethylamino)-1-phenyl-1-propanone hydrochloride Synonym
- Dimethyl(3-oxo-3-phenylpropyl)ammonium chloride Synonym
- NSC 629913 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.71 g/mol | CAS Common Chemistry |
| 213.70800000000003 g/mol | RDKit | |
| 213.708 g/mol | RDKit | |
| 213.705 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 2.2428000000000003 | RDKit |
| 2.2428 | RDKit | |
| Molar Refractivity | 61.19150000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 213.092041812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
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MW = 213.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO.
