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Molecule
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
Identifiers
CAS Registry Number
5409-58-5
SMILES
CN(C)CCC(=O)c1cccc2ccccc12.Cl
InChI Key
GUTDWEKYWTXJGD-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Propanone, 3-(Dimethylamino)-1-(1-Naphthalenyl)-, Hydrochloride (1:1) Systematic Name
- 1-Propanone, 3-(dimethylamino)-1-(1-naphthalenyl)-, hydrochloride (1:1) Synonym
- 1′-Propionaphthone, 3-(dimethylamino)-, hydrochloride Synonym
- 1-Propanone, 3-(dimethylamino)-1-(1-naphthalenyl)-, hydrochloride Synonym
- 3-Dimethylamino-1-(naphthalen-1-yl)propan-1-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.77 g/mol | CAS Common Chemistry |
| 263.768 g/mol | RDKit | |
| 263.765 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 3.396000000000002 | RDKit |
| 3.396 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 78.69750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 263.107691876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 263.77 g/mol. Edit any field — others recompute live.
