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Molecule
Synephrine
CAS: 582-84-3 · C9H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 582-84-3
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
582-84-3
SMILES
CNCC(O)c1ccc(O)cc1
InChI Key
YRCWQPVGYLYSOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
Names and Synonyms
- Synephrine Common Name
- Benzenemethanol, 4-hydroxy-α-[(methylamino)methyl]- Synonym
- Benzyl alcohol, p-hydroxy-α-[(methylamino)methyl]- Synonym
- 4-Hydroxy-α-[(methylamino)methyl]benzenemethanol Synonym
- Analeptin Synonym
- p-Hydroxy-α-[(methylamino)methyl]benzyl alcohol Synonym
- 1-(4-Hydroxyphenyl)-N-methylethanolamine Synonym
- β-Methylamino-α-(4-hydroxyphenyl)ethyl alcohol Synonym
- Oxedrine Synonym
- Parasympatol Synonym
- Simpalon Synonym
- Sympathol Synonym
- Synephrin Synonym
- Synephrine Synonym
- Synthenate Synonym
- Simpatol Synonym
- S 38537-9 Synonym
- Sympaethamine Synonym
- Sympaethamin Synonym
- 1-(4-Hydroxyphenyl)-2-(methylamino)ethanol Synonym
- dl-1-(4-Hydroxyphenyl)-2-(methylamino)ethanol Synonym
- (±)-Synephrine Synonym
- (±)-N-Methyloctopamine Synonym
- (±)-S38537-9 Synonym
- DL-Synephrine Synonym
- 1-Hydroxy-4-[(1-hydroxy-2-methylamino)ethyl]benzene Synonym
- Ethaphene Synonym
- NSC 166285 Synonym
- NSC 170956 Synonym
- N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylamine Synonym
- Advantra Z Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.208 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184.5 °C | CAS Common Chemistry |
| Name | Synephrine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | 0.645 | RDKit |
| Molar Refractivity | 46.993300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 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
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MW = 167.21 g/mol. Edit any field — others recompute live.
Related
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