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Molecule
Phenylpropanolamine Hydrochloride
CAS: 154-41-6 · C9H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-41-6
- Molecular Formula
- C9H14ClNO
- Molecular Mass
- 187.67 g/mol
Identifiers
CAS Registry Number
154-41-6
SMILES
C[C@H](N)[C@H](O)c1ccccc1.Cl
InChI Key
DYWNLSQWJMTVGJ-ZSBYJLLINA-N
InChI
InChI=1/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/s2
Names and Synonyms
- Phenylpropanolamine Hydrochloride Common Name
- Benzenemethanol, α-[(1R)-1-aminoethyl]-, hydrochloride (1:1), (αS)-rel- Synonym
- Norephedrine, hydrochloride, (±)- Synonym
- Benzenemethanol, α-(1-aminoethyl)-, hydrochloride, (R*,S*)-(±)- Synonym
- Benzenemethanol, α-[(1R)-1-aminoethyl]-, hydrochloride, (αS)-rel- Synonym
- (±)-2-Amino-1-phenyl-1-propanol hydrochloride Synonym
- dl-Norephedrine hydrochloride Synonym
- (±)-Phenylpropanolamine hydrochloride Synonym
- (±)-Norephedrine hydrochloride Synonym
- (±)-Norephedrine chloride Synonym
- Phenylpropanolamine hydrochloride Synonym
- dl-Phenylpropanolamine hydrochloride Synonym
- Propadrine hydrochloride Synonym
- IP 58064 Synonym
- Benzenemethanol, α-(1-aminoethyl)-, hydrochloride, (R*,S*)- Synonym
- Norephedrine hydrochloride Synonym
- Thinz-Span Synonym
- Acutrim Synonym
- Permathene 16 Synonym
- Dexatrim Synonym
- erythro-Norephedrine hydrochloride Synonym
- Kontexin Synonym
- Obestat Synonym
- Mydriatin Synonym
- Monydrin Synonym
- NSC 23798 Synonym
- Guaifen Synonym
- Flurest Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.67 g/mol | CAS Common Chemistry |
| 187.667 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.25 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl.OC(C=1C=CC=CC1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=DYWNLSQWJMTVGJ-ZSBYJLLINA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Phenylpropanolamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.489 | RDKit |
| Molar Refractivity | 52.29920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 187.076391748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 187.67 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClNO.
