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Octopamine
CAS: 104-14-3 | C8H11NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
104-14-3
Molecular Formula:
C8H11NO2
Molecular Mass:
153.18 g/mol
Names and Synonyms:
Octopamine
Benzenemethanol, α-(aminomethyl)-4-hydroxy-
Benzyl alcohol, α-(aminomethyl)-p-hydroxy-
α-(Aminomethyl)-4-hydroxybenzenemethanol
α-(Aminomethyl)-p-hydroxybenzyl alcohol
1-(p-Hydroxyphenyl)-2-aminoethanol
p-Hydroxyphenylethanolamine
Norden
Norphen
Norsympathol
Octopamine
Norsynephrine
p-Octopamine
Norsympatol
4-Hydroxyphenethanolamine
Analet
Norton
ND 50
β-Hydroxy-β-(4-hydroxyphenyl)ethylamine
DL-Octopamine
(±)-Octopamine
Win 5512
dl-Octopamine
(RS)-Octopamine
Racemic octopamine
4-[2-Amino-1-hydroxyethyl]phenol
2-Amino-1-(4-hydroxyphenyl)ethanol
(±)-Norsynephrine
Identifiers:
SMILES:
NCC(O)c1ccc(O)cc1
InChI:
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
Key Properties
Melting Point
157-158 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.078978592 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 | RDKit |
