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Molecule
Naftifine
CAS: 65472-88-0 · C21H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65472-88-0
- Molecular Formula
- C21H21N
- Molecular Mass
- 287.41 g/mol
Identifiers
CAS Registry Number
65472-88-0
SMILES
CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12
InChI Key
OZGNYLLQHRPOBR-DHZHZOJOSA-N
InChI
InChI=1S/C21H21N/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/b11-8+
Names and Synonyms
- Naftifine Synonym
- 1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propen-1-yl]- Synonym
- 1-Naphthalenemethanamine, N-methyl-N-(3-phenyl-2-propenyl)-, (E)- Synonym
- 1-Naphthalenemethanamine, N-methyl-N-[(2E)-3-phenyl-2-propenyl]- Synonym
- N-Methyl-N-[(2E)-3-phenyl-2-propen-1-yl]-1-naphthalenemethanamine Synonym
- Naftifine Synonym
- Naftifungin Synonym
- Nafetifine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.41 g/mol | CAS Common Chemistry |
| 287.406 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C=CCN(C)CC2=CC=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N/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/b11-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=OZGNYLLQHRPOBR-DHZHZOJOSA-N | CAS Common Chemistry |
| Name | Naftifine | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.985000000000004 | RDKit |
| 4.985 | RDKit | |
| Molar Refractivity | 95.75800000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 287.167399672 g/mol | RDKit |
| Boiling Point | 162-167 °C @ 0.015 Torr | CAS Common Chemistry |
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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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 = 287.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21N.
