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Molecule
(+)-Phenylpropanolamine
CAS: 37577-28-9 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37577-28-9
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
37577-28-9
SMILES
C[C@@H](N)[C@@H](O)c1ccccc1
InChI Key
DLNKOYKMWOXYQA-VXNVDRBHSA-N
InChI
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
Names and Synonyms
- (+)-Phenylpropanolamine Common Name
- Benzenemethanol, α-[(1R)-1-aminoethyl]-, (αS)- Synonym
- Benzenemethanol, α-(1-aminoethyl)-, [S-(R*,S*)]- Synonym
- (αS)-α-[(1R)-1-Aminoethyl]benzenemethanol Synonym
- (+)-Norephedrine Synonym
- (2R,3S)-3-Phenyl-3-hydroxy-2-aminopropane Synonym
- d-Phenylpropanolamine Synonym
- (+)-Norephedrin Synonym
- d-Norephedrine Synonym
- (1S,2R)-Norephedrine Synonym
- (1S,2R)-(+)-Norephedrine Synonym
- (1S,2R)-2-Amino-1-phenylpropanol Synonym
- (+)-Phenylpropanolamine Synonym
- D-(+)-Norephedrine Synonym
- (+)-(1S,2R)-Norephedrine Synonym
- (1S,2R)-2-Methyl-1-phenyl-2-aminoethanol Synonym
- (1R,2S)-2-Hydroxy-2-phenyl-1-methyl-1-aminoethane Synonym
- (1S,2R)-2-Amino-1-phenyl-1-propanol Synonym
- (1S,2R)-2-Amino-1-phenylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.20899999999997 g/mol | RDKit | |
| 151.209 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DLNKOYKMWOXYQA-VXNVDRBHSA-N | CAS Common Chemistry |
| Melting Point | 51-54 °C | CAS Common Chemistry |
| Name | (+)-Phenylpropanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.0672000000000001 | RDKit |
| 1.0672 | RDKit | |
| Molar Refractivity | 45.05120000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 151.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
