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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 Weight:
153.18099999999998 g/mol
Names and Synonyms:
Octopamine
Analet
Norton
Win 5512
Octopamine
p-Hydroxyphenylethanolamine
Benzyl alcohol, α-(aminomethyl)-p-hydroxy-
Benzenemethanol, α-(aminomethyl)-4-hydroxy-
Norsympathol
Norden
dl-Octopamine
DL-Octopamine
Norsympatol
Norphen
1-(p-Hydroxyphenyl)-2-aminoethanol
α-(Aminomethyl)-p-hydroxybenzyl alcohol
α-(Aminomethyl)-4-hydroxybenzenemethanol
(±)-Norsynephrine
2-Amino-1-(4-hydroxyphenyl)ethanol
4-[2-Amino-1-hydroxyethyl]phenol
Racemic octopamine
(RS)-Octopamine
(±)-Octopamine
β-Hydroxy-β-(4-hydroxyphenyl)ethylamine
ND 50
4-Hydroxyphenethanolamine
p-Octopamine
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.18099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 66.48 Ų | RDKit |
| Physical Properties | LogP | 0.3843 | RDKit |
| molecular_mass | 153.18 g/mol | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(C=C1)C(O)CN | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 | Legacy Database | |
| cas-inchi-key | InChIKey=QHGUCRYDKWKLMG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 157-158 °C | Legacy Database | |
| cas-name | Octopamine | Legacy Database | |
| Molar | Molar Refractivity | 42.12100000000002 | RDKit |
