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Molecule
Dopamine
CAS: 51-61-6 · C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51-61-6
- Molecular Formula
- C8H11NO2
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
51-61-6
SMILES
NCCc1ccc(O)c(O)c1
InChI Key
VYFYYTLLBUKUHU-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Names and Synonyms
- Dopamine Synonym
- 1,2-Benzenediol, 4-(2-aminoethyl)- Synonym
- Pyrocatechol, 4-(2-aminoethyl)- Synonym
- 4-(2-Aminoethyl)-1,2-benzenediol Synonym
- 4-(2-Aminoethyl)pyrocatechol Synonym
- DA Synonym
- 3,4-Dihydroxyphenethylamine Synonym
- 3,4-Dihydroxyphenylethylamine Synonym
- Dopamine Synonym
- 3-Hydroxytyramine Synonym
- Oxytyramine Synonym
- 2-(3,4-Dihydroxyphenyl)ethylamine Synonym
- α-(3,4-Dihydroxyphenyl)-β-aminoethane Synonym
- Dopamin Synonym
- Hydroxytyramin Synonym
- 4-(2-Aminoethyl)catechol Synonym
- Dophamine Synonym
- NSC 173182 Synonym
- 2-(3,4-Dihydroxyphenyl)-1-ethanamine Synonym
- Duobaan 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 | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Dopamine | 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 | 0.5989999999999998 | RDKit |
| 0.599 | RDKit | |
| Molar Refractivity | 42.53000000000002 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
Other compounds with formula C8H11NO2.
