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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
Names and Synonyms:
Butenafine Hydrochloride
1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-, hydrochloride (1:1)
1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl-, hydrochloride
KP 363
Butenafine hydrochloride
Mentax
Scorba
Identifiers:
SMILES:
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12.Cl
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
Key Properties
Melting Point
200-202 °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 | 353.94 g/mol | CAS Common Chemistry |
| 353.93699999999995 g/mol | RDKit | |
| 353.19102757599995 g/mol | RDKit | |
| 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 |
| LogP | 6.191100000000006 | RDKit |
| Molar Refractivity | 111.50900000000006 | RDKit |
