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Molecule
Desglymidodrine
CAS: 3600-87-1 · C10H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3600-87-1
- Molecular Formula
- C10H15NO3
- Molecular Mass
- 197.23 g/mol
Identifiers
CAS Registry Number
3600-87-1
SMILES
COc1ccc(OC)c(C(O)CN)c1
InChI Key
VFRCNXKYZVQYLX-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3
Names and Synonyms
- Desglymidodrine Common Name
- Deglymidodrine Synonym
- Benzenemethanol, α-(aminomethyl)-2,5-dimethoxy- Synonym
- Benzyl alcohol, α-(aminomethyl)-2,5-dimethoxy- Synonym
- α-(Aminomethyl)-2,5-dimethoxybenzenemethanol Synonym
- ST 1059 Synonym
- 1-(2,5-Dimethoxyphenyl)-2-aminoethanol Synonym
- Desglymidodrine Synonym
- 2-Amino-1-(2,5-dimethoxyphenyl)ethanol Synonym
- 2-Amino-1-(2′,5′-dimethoxyphenyl)ethanol Synonym
- 2-Amino-1-(2,5-dimethoxyphenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.23 g/mol | CAS Common Chemistry |
| 197.23399999999998 g/mol | RDKit | |
| 197.234 g/mol | RDKit | |
| Canonical SMILES | OC(C1=CC(OC)=CC=C1OC)CN | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFRCNXKYZVQYLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Desglymidodrine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.71 Ų | RDKit |
| LogP | 0.6959 | RDKit |
| Molar Refractivity | 53.56020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 197.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 197.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO3.
