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Molecule
Butenafine Hydrochloride
CAS: 101827-46-7 · C23H28ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101827-46-7
- Molecular Formula
- C23H28ClN
- Molecular Mass
- 353.94 g/mol
Identifiers
CAS Registry Number
101827-46-7
SMILES
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl
InChI Key
LJBSAUIFGPSHCN-UHFFFAOYSA-N
InChI
InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H
Names and Synonyms
- Butenafine Hydrochloride Common Name
- 1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-, hydrochloride (1:1) Synonym
- 1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-, hydrochloride Synonym
- KP 363 Synonym
- Butenafine hydrochloride Synonym
- Mentax Synonym
- Scorba Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.94 g/mol | CAS Common Chemistry |
| 353.93699999999995 g/mol | RDKit | |
| 353.937 g/mol | RDKit | |
| 353.934 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C=CC=C2CN(C)CC3=CC=C(C=C3)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LJBSAUIFGPSHCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Butenafine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 6.191100000000006 | RDKit |
| 6.1911 | RDKit | |
| 6.08 | chempirical lib | |
| Molar Refractivity | 111.50900000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 353.19102757599995 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 = 353.94 g/mol. Edit any field — others recompute live.
