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Molecule
Alprenolol
CAS: 13655-52-2 · C15H23NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13655-52-2
- Molecular Formula
- C15H23NO2
- Molecular Mass
- 249.35 g/mol
Identifiers
CAS Registry Number
13655-52-2
SMILES
C=CCc1ccccc1OCC(O)CNC(C)C
InChI Key
PAZJSJFMUHDSTF-UHFFFAOYSA-N
InChI
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
Names and Synonyms
- Alprenolol Common Name
- 2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]- Synonym
- 2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)- Synonym
- 2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]- Synonym
- 1-[(1-Methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-2-propanol Synonym
- Alprenolol Synonym
- 1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol Synonym
- Alpheprol Synonym
- 1-Isopropylamino-3-(2-allyl)phenoxypropan-2-ol Synonym
- (±)-Alprenolol Synonym
- dl-Alprenolol Synonym
- (RS)-Alprenolol Synonym
- 1-(2-Allyl-phenoxy)-3-isopropylamino-propan-2-ol Synonym
- 1-(Propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol Synonym
- [2-Hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl](propan-2-yl)amine Synonym
- BRD-A O0993607 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.35 g/mol | CAS Common Chemistry |
| 249.35399999999996 g/mol | RDKit | |
| 249.354 g/mol | RDKit | |
| Canonical SMILES | OC(COC=1C=CC=CC1CC=C)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAZJSJFMUHDSTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-109 °C | CAS Common Chemistry |
| Name | Alprenolol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.49 Ų | RDKit |
| LogP | 2.1528 | RDKit |
| Molar Refractivity | 74.98350000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 249.172878976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 249.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H23NO2.
