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Molecule
Propranolol
CAS: 525-66-6 · C16H21NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 525-66-6
- Molecular Formula
- C16H21NO2
- Molecular Mass
- 259.35 g/mol
Identifiers
CAS Registry Number
525-66-6
SMILES
CC(C)NCC(O)COc1cccc2ccccc12
InChI Key
AQHHHDLHHXJYJD-UHFFFAOYSA-N
InChI
InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
Names and Synonyms
- Propranolol Synonym
- 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)- Synonym
- 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)- Synonym
- 1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol Synonym
- 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol Synonym
- Propranolol Synonym
- β-Propranolol Synonym
- 1-(1-Naphthyloxy)-3-(isopropylamino)-2-propanol Synonym
- Proprasylyt Synonym
- Reducor Synonym
- Betalong Synonym
- dl-Propranolol Synonym
- (±)-Propranolol Synonym
- Racemic propranolol Synonym
- DL-Propranolol Synonym
- AY 64043 Synonym
- Euprovasin Synonym
- Innopran XL Synonym
- 3-(Naphth-1-yloxy)-1-(isopropylamino)propan-2-ol Synonym
- 1-Isopropylamino-3-naphthalen-1-yloxypropan-2-ol Synonym
- [2-Hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine Synonym
- 1-(Naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.35 g/mol | CAS Common Chemistry |
| 259.34900000000005 g/mol | RDKit | |
| 259.349 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=CC=CC=2C=CC=CC12)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQHHHDLHHXJYJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Propranolol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.489999999999995 Ų | RDKit |
| 41.49 Ų | RDKit | |
| LogP | 2.5775000000000006 | RDKit |
| 2.5775 | RDKit | |
| Molar Refractivity | 78.58850000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 259.157228912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 259.35 g/mol. Edit any field — others recompute live.
