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Molecule
Octopamine
CAS: 104-14-3 · C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-14-3
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
104-14-3
SMILES
NCC(O)c1ccc(O)cc1
InChI Key
QHGUCRYDKWKLMG-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Names and Synonyms
- Octopamine Common Name
- Benzenemethanol, α-(aminomethyl)-4-hydroxy- Synonym
- Benzyl alcohol, α-(aminomethyl)-p-hydroxy- Synonym
- α-(Aminomethyl)-4-hydroxybenzenemethanol Synonym
- α-(Aminomethyl)-p-hydroxybenzyl alcohol Synonym
- 1-(p-Hydroxyphenyl)-2-aminoethanol Synonym
- p-Hydroxyphenylethanolamine Synonym
- Norden Synonym
- Norphen Synonym
- Norsympathol Synonym
- Octopamine Synonym
- Norsynephrine Synonym
- p-Octopamine Synonym
- Norsympatol Synonym
- 4-Hydroxyphenethanolamine Synonym
- Analet Synonym
- Norton Synonym
- ND 50 Synonym
- β-Hydroxy-β-(4-hydroxyphenyl)ethylamine Synonym
- DL-Octopamine Synonym
- (±)-Octopamine Synonym
- Win 5512 Synonym
- dl-Octopamine Synonym
- (RS)-Octopamine Synonym
- Racemic octopamine Synonym
- 4-[2-Amino-1-hydroxyethyl]phenol Synonym
- 2-Amino-1-(4-hydroxyphenyl)ethanol Synonym
- (±)-Norsynephrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.181 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | Octopamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.3843 | RDKit |
| Molar Refractivity | 42.12100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 153.078978592 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 = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
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