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Molecule
Pseudoephedrine
CAS: 90-82-4 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-82-4
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
90-82-4
SMILES
CN[C@@H](C)[C@@H](O)c1ccccc1
InChI Key
KWGRBVOPPLSCSI-WCBMZHEXSA-N
InChI
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
Names and Synonyms
- Pseudoephedrine Synonym
- Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αS)- Synonym
- Pseudoephedrine, (+)- Synonym
- Pseudoephedrine Synonym
- Benzenemethanol, α-[1-(methylamino)ethyl]-, [S-(R*,R*)]- Synonym
- (αS)-α-[(1S)-1-(Methylamino)ethyl]benzenemethanol Synonym
- d-ψ-Ephedrine Synonym
- ψ-Ephedrine Synonym
- d-Isoephedrine Synonym
- L(+)-ψ-Ephedrine Synonym
- L-(+)-Pseudoephedrine Synonym
- ψ-Ephedrine, (+)- Synonym
- (+)-Pseudoephedrine Synonym
- d-Pseudoephedrine Synonym
- trans-Ephedrine Synonym
- Isoephedrine Synonym
- (+)-(1S,2S)-Pseudoephedrine Synonym
- (1S,2S)-Ephedrine Synonym
- (+)-threo-Ephedrine Synonym
- (1S,2S)-Pseudoephedrine Synonym
- (+)-ψ-Ephedrine Synonym
- (1S,2S)-(+)-Pseudoephedrine Synonym
- Lopac E 3250 Synonym
- (1S,2S)-2-(Methylamino)-1-phenylpropan-1-ol Synonym
- (S,S)-2-Methylamino-1-phenylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWGRBVOPPLSCSI-WCBMZHEXSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Pseudoephedrine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.3278999999999999 | RDKit |
| 1.3279 | RDKit | |
| Molar Refractivity | 49.92350000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
| Boiling Point | 130 °C @ 16 Torr | CAS Common Chemistry |
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 = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
