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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
Names and Synonyms:
Propranolol
2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-
2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-
1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol
1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol
Propranolol
β-Propranolol
1-(1-Naphthyloxy)-3-(isopropylamino)-2-propanol
Proprasylyt
Reducor
Betalong
dl-Propranolol
(±)-Propranolol
Racemic propranolol
DL-Propranolol
AY 64043
Euprovasin
Innopran XL
3-(Naphth-1-yloxy)-1-(isopropylamino)propan-2-ol
1-Isopropylamino-3-naphthalen-1-yloxypropan-2-ol
[2-Hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine
1-(Naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-ol
Identifiers:
SMILES:
CC(C)NCC(O)COc1cccc2ccccc12
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
Key Properties
Melting Point
96 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.35 g/mol | CAS Common Chemistry |
| 259.34900000000005 g/mol | RDKit | |
| 259.157228912 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 |
| LogP | 2.5775000000000006 | RDKit |
| Molar Refractivity | 78.58850000000005 | RDKit |
