Back to Search
Molecule
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
Identifiers
CAS Registry Number
13392-18-2
SMILES
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChI Key
LSLYOANBFKQKPT-UHFFFAOYSA-N
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
Names and Synonyms
- Fenoterol Synonym
- 1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]- Synonym
- Benzyl alcohol, 3,5-dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]- Synonym
- 5-[1-Hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-1,3-benzenediol Synonym
- 1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-[1-(4-hydroxyphenyl)isopropyl]aminoethane Synonym
- 3,5-Dihydroxy-α-[p-hydroxy-α-methylphenethylamino]methylbenzyl alcohol Synonym
- Th 1165 Synonym
- Fenoterol Synonym
- 1-(3,5-Dihydroxyphenyl)-2-[[1-(4-hydroxybenzyl)ethyl]amino]ethanol Synonym
- 1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-[(4-hydroxyphenyl)isopropylamino]ethane Synonym
- 1-(3,5-Dihydroxyphenyl)-2-(p-hydroxy-α-methylphenethylamino)ethanol Synonym
- Phenoterol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.358 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 303.147058152 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 = 303.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO4.
