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Molecule
Naftifine Hydrochloride
CAS: 65473-14-5 · C21H22ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65473-14-5
- Molecular Formula
- C21H22ClN
- Molecular Mass
- 323.87 g/mol
Identifiers
CAS Registry Number
65473-14-5
SMILES
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12.Cl
InChI Key
OLUNPKFOFGZHRT-YGCVIUNWSA-N
InChI
InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;
Names and Synonyms
- Naftifine Hydrochloride Synonym
- 1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propen-1-yl]-, hydrochloride (1:1) Synonym
- 1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, hydrochloride, (E)- Synonym
- 1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propenyl]-, hydrochloride Synonym
- Naftifine hydrochloride Synonym
- Exoderil Synonym
- Naftin Synonym
- AW 105-843 Synonym
- SN 105-843 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.87 g/mol | CAS Common Chemistry |
| 323.867 g/mol | RDKit | |
| 323.864 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)C=CCN(C)CC2=CC=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+; | CAS Common Chemistry |
| InChI Key | InChIKey=OLUNPKFOFGZHRT-YGCVIUNWSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | Naftifine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 5.406800000000005 | RDKit |
| 5.4068 | RDKit | |
| 4.94 | chempirical lib | |
| Molar Refractivity | 103.00600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 323.14407738399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 323.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22ClN.
