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Fenoterol
CAS: 13392-18-2 | C17H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13392-18-2
Molecular Formula:
C17H21NO4
Molecular Mass:
303.36 g/mol
Names and Synonyms:
Fenoterol
1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-
Benzyl alcohol, 3,5-dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]-
5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol
1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-[1-(4-hydroxyphenyl)isopropyl]aminoethane
3,5-Dihydroxy-α-[p-hydroxy-α-methylphenethylamino]methylbenzyl alcohol
Th 1165
Fenoterol
1-(3,5-Dihydroxyphenyl)-2-[[1-(4-hydroxybenzyl)ethyl]amino]ethanol
1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-[(4-hydroxyphenyl)isopropylamino]ethane
1-(3,5-Dihydroxyphenyl)-2-(p-hydroxy-α-methylphenethylamino)ethanol
Phenoterol
Identifiers:
SMILES:
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChI:
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
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 | 303.36 g/mol | CAS Common Chemistry |
| 303.358 g/mol | RDKit | |
| 303.147058152 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)CC(NCC(O)C=2C=C(O)C=C(O)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LSLYOANBFKQKPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoterol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.95 Ų | RDKit |
| LogP | 2.0576 | RDKit |
| Molar Refractivity | 84.00690000000002 | RDKit |
