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1-Propanone, 3-(Dimethylamino)-1-(1-Naphthalenyl)-, Hydrochloride (1:1)
CAS: 5409-58-5 | C15H18ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5409-58-5
Molecular Formula:
C15H18ClNO
Molecular Mass:
263.77 g/mol
Names and Synonyms:
1-Propanone, 3-(Dimethylamino)-1-(1-Naphthalenyl)-, Hydrochloride (1:1)
1-Propanone, 3-(dimethylamino)-1-(1-naphthalenyl)-, hydrochloride (1:1)
1′-Propionaphthone, 3-(dimethylamino)-, hydrochloride
1-Propanone, 3-(dimethylamino)-1-(1-naphthalenyl)-, hydrochloride
3-Dimethylamino-1-(naphthalen-1-yl)propan-1-one hydrochloride
Identifiers:
SMILES:
CN(C)CCC(=O)c1cccc2ccccc12.Cl
InChI:
InChI=1S/C15H17NO.ClH/c1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;/h3-9H,10-11H2,1-2H3;1H
Key Properties
Melting Point
165 °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 | 263.77 g/mol | CAS Common Chemistry |
| 263.768 g/mol | RDKit | |
| 263.107691876 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=CC=2C=CC=CC21)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO.ClH/c1-16(2)11-10-15(17)14-9-5-7-12-6-3-4-8-13(12)14;/h3-9H,10-11H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GUTDWEKYWTXJGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 1-Propanone, 3-(dimethylamino)-1-(1-naphthalenyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 3.396000000000002 | RDKit |
| Molar Refractivity | 78.69750000000003 | RDKit |
