Back to Search
Molecule
Propafenone
CAS: 54063-53-5 · C21H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54063-53-5
- Molecular Formula
- C21H27NO3
- Molecular Mass
- 341.45 g/mol
Identifiers
CAS Registry Number
54063-53-5
SMILES
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
InChI Key
JWHAUXFOSRPERK-UHFFFAOYSA-N
InChI
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
Names and Synonyms
- Propafenone Common Name
- 1-Propanone, 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl- Synonym
- 1-[2-[2-Hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-1-propanone Synonym
- Propafenone Synonym
- (±)-Propafenone Synonym
- (RS)-Propafenone Synonym
- SA 79 Synonym
- GP 382 Synonym
- Polfenon Synonym
- GPV 001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.45 g/mol | CAS Common Chemistry |
| 341.4510000000001 g/mol | RDKit | |
| 341.451 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1OCC(O)CNCCC)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWHAUXFOSRPERK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propafenone | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.559999999999995 Ų | RDKit |
| 58.56 Ų | RDKit | |
| LogP | 3.2414000000000023 | RDKit |
| 3.2414 | RDKit | |
| Molar Refractivity | 100.19800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 341.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 341.45 g/mol. Edit any field — others recompute live.
