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Molecule
Butenafine
CAS: 101828-21-1 · C23H27N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101828-21-1
- Molecular Formula
- C23H27N
- Molecular Mass
- 317.48 g/mol
Identifiers
CAS Registry Number
101828-21-1
SMILES
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
InChI Key
ABJKWBDEJIDSJZ-UHFFFAOYSA-N
InChI
InChI=1S/C23H27N/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
Names and Synonyms
- Butenafine Common Name
- 1-Naphthalenemethanamine, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-N-methyl- Synonym
- N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-1-naphthalenemethanamine Synonym
- Butenafine Synonym
- 1-(4-tert-Butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.48 g/mol | CAS Common Chemistry |
| 317.476 g/mol | RDKit | |
| Canonical SMILES | 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/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 | CAS Common Chemistry |
| InChI Key | InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Butenafine | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 5.769300000000006 | RDKit |
| 5.7693 | RDKit | |
| 5.27 | chempirical lib | |
| Molar Refractivity | 104.26100000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 317.214349864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 317.48 g/mol. Edit any field — others recompute live.
