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Molecule
3-Hydroxy-4-Methoxyphenethylamine Hydrochloride
CAS: 645-33-0 · C9H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 645-33-0
- Molecular Formula
- C9H14ClNO2
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
645-33-0
SMILES
COc1ccc(CCN)cc1O.Cl
InChI Key
KAAFITWSSODFMA-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2.ClH/c1-12-9-3-2-7(4-5-10)6-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
Names and Synonyms
- 3-Hydroxy-4-Methoxyphenethylamine Hydrochloride Synonym
- Phenol, 5-(2-aminoethyl)-2-methoxy-, hydrochloride (1:1) Synonym
- Phenol, 5-(2-aminoethyl)-2-methoxy-, hydrochloride Synonym
- Guaiacol, 5-(2-aminoethyl)-, hydrochloride Synonym
- 3-Hydroxy-4-methoxyphenethylamine hydrochloride Synonym
- 4-O-Methyldopamine hydrochloride Synonym
- 3-Hydroxy-4-methoxy-β-phenethylamine hydrochloride Synonym
- 2-(3-Hydroxy-4-methoxyphenyl)ethanamine hydrochloride Synonym
- 5-(2-Aminoethyl)-2-methoxyphenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.66900000000004 g/mol | RDKit | |
| 203.669 g/mol | RDKit | |
| 203.666 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC(=CC=C1OC)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.ClH/c1-12-9-3-2-7(4-5-10)6-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KAAFITWSSODFMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Hydroxy-4-methoxyphenethylamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| 55.48 Ų | RDKit | |
| LogP | 1.3237999999999999 | RDKit |
| 1.3238 | RDKit | |
| Molar Refractivity | 54.66520000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 203.071306368 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 = 203.67 g/mol. Edit any field — others recompute live.
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