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Molecule
Dobutamine Hydrochloride
CAS: 49745-95-1 · C18H24ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49745-95-1
- Molecular Formula
- C18H24ClNO3
- Molecular Mass
- 337.85 g/mol
Identifiers
CAS Registry Number
49745-95-1
SMILES
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1.Cl
InChI Key
BQKADKWNRWCIJL-UHFFFAOYSA-N
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
Names and Synonyms
- Dobutamine Hydrochloride Common Name
- 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride (1:1) Synonym
- 1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride Synonym
- Dobutamine hydrochloride Synonym
- dl-Dobutamine hydrochloride Synonym
- Dobutrex Synonym
- DL-Dobutamine hydrochloride Synonym
- Inotrex Synonym
- NSC 299583 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.85 g/mol | CAS Common Chemistry |
| 337.84700000000004 g/mol | RDKit | |
| 337.847 g/mol | RDKit | |
| 337.844 g/mol | chempirical lib | |
| 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 |
| 3.3786 | RDKit | |
| Molar Refractivity | 94.61610000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 337.144471308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 337.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24ClNO3.
