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Dobutamine Hydrochloride
CAS: 49745-95-1 | C18H24ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49745-95-1
Molecular Formula:
C18H24ClNO3
Molecular Mass:
337.85 g/mol
Names and Synonyms:
Dobutamine Hydrochloride
1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (1:1)
1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride
Dobutamine hydrochloride
dl-Dobutamine hydrochloride
Dobutrex
DL-Dobutamine hydrochloride
Inotrex
NSC 299583
Identifiers:
SMILES:
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl
InChI:
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
Key Properties
Melting Point
184-186 °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 | 337.85 g/mol | CAS Common Chemistry |
| 337.84700000000004 g/mol | RDKit | |
| 337.144471308 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CCC(NCCC2=CC=C(O)C(O)=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BQKADKWNRWCIJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Dobutamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 3.3786000000000036 | RDKit |
| Molar Refractivity | 94.61610000000003 | RDKit |
