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Molecule
(±)-Octopamine Hydrochloride
CAS: 770-05-8 · C8H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 770-05-8
- Molecular Formula
- C8H12ClNO2
- Molecular Mass
- 189.64 g/mol
Identifiers
CAS Registry Number
770-05-8
SMILES
Cl.NCC(O)c1ccc(O)cc1
InChI Key
PUMZXCBVHLCWQG-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
Names and Synonyms
- (±)-Octopamine Hydrochloride Synonym
- Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride (1:1) Synonym
- Benzyl alcohol, α-(aminomethyl)-p-hydroxy-, hydrochloride, (±)- Synonym
- Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride, (±)- Synonym
- Benzenemethanol, α-(aminomethyl)-4-hydroxy-, hydrochloride Synonym
- dl-Octopamine hydrochloride Synonym
- (±)-Octopamine hydrochloride Synonym
- DL-2-Amino-1-(4-hydroxyphenyl)ethanol hydrochloride Synonym
- DL-Octopamine hydrochloride Synonym
- (±)-p-Octopamaine hydrochloride Synonym
- Octopamine hydrochloride Synonym
- 2-Amino-1-(4-hydroxyphenyl)ethanol hydrochloride Synonym
- Epirenor Synonym
- Norfen Synonym
- NSC 108685 Synonym
- 4-(2-Amino-1-hydroxyethyl)phenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.642 g/mol | RDKit | |
| 189.639 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)C(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PUMZXCBVHLCWQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Octopamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 0.8061 | RDKit |
| Molar Refractivity | 49.36900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 189.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClNO2.
