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Molecule
Methyldopamine Hydrochloride
CAS: 62-32-8 · C9H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62-32-8
- Molecular Formula
- C9H14ClNO2
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
62-32-8
SMILES
CNCCc1ccc(O)c(O)c1.Cl
InChI Key
JCDRZCWRRLKLTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2.ClH/c1-10-5-4-7-2-3-8(11)9(12)6-7;/h2-3,6,10-12H,4-5H2,1H3;1H
Names and Synonyms
- Methyldopamine Hydrochloride Synonym
- 1,2-Benzenediol, 4-[2-(methylamino)ethyl]-, hydrochloride (1:1) Synonym
- Pyrocatechol, 4-[2-(methylamino)ethyl]-, hydrochloride Synonym
- 1,2-Benzenediol, 4-[2-(methylamino)ethyl]-, hydrochloride Synonym
- 3,4-Dihydroxyphenylethylmethylamine hydrochloride Synonym
- Ephinine hydrochloride Synonym
- 4-(2-Methylaminoethyl)pyrocatechol hydrochloride Synonym
- Methyl[β-(3,4-dihydroxyphenyl)ethyl]amine hydrochloride Synonym
- N-Methyldopamine hydrochloride Synonym
- Epinine hydrochloride Synonym
- Methyldopamine hydrochloride Synonym
- Deoxyepinephrine hydrochloride Synonym
- 4-(2-Methylaminoethyl)-1,2-benzenediol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.66899999999998 g/mol | RDKit | |
| 203.669 g/mol | RDKit | |
| 203.666 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1O)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.ClH/c1-10-5-4-7-2-3-8(11)9(12)6-7;/h2-3,6,10-12H,4-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JCDRZCWRRLKLTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | Methyldopamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.2814999999999996 | RDKit |
| 1.2815 | RDKit | |
| Molar Refractivity | 54.65030000000003 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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