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Molecule
Benzydamine
CAS: 642-72-8 · C19H23N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 642-72-8
- Molecular Formula
- C19H23N3O
- Molecular Mass
- 309.41 g/mol
Identifiers
CAS Registry Number
642-72-8
SMILES
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChI Key
CNBGNNVCVSKAQZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
Names and Synonyms
- Benzydamine Common Name
- 1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]- Synonym
- 1H-Indazole, 1-benzyl-3-[3-(dimethylamino)propoxy]- Synonym
- N,N-Dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine Synonym
- Benzindamine Synonym
- 1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole Synonym
- Benzidamine Synonym
- Benzydamine Synonym
- 1-Benzyl-3-dimethylaminopropoxy-1H-indazole Synonym
- 1-Benzyl-3-(γ-dimethylaminopropoxy)-1H-indazole Synonym
- 1-Benzyl-3-[3-(dimethylamino)propoxy]indazole Synonym
- 3-(1-Benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.41 g/mol | CAS Common Chemistry |
| 309.413 g/mol | RDKit | |
| 310.421 g/mol | chempirical lib | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(OCCCN(C)C)C=2C=CC=CC2N1CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNBGNNVCVSKAQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-170 °C | CAS Common Chemistry |
| Name | Benzydamine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.29 Ų | RDKit |
| LogP | 3.4151000000000016 | RDKit |
| 3.4151 | RDKit | |
| 3.29 | chempirical lib | |
| Molar Refractivity | 93.94300000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 309.184112356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 309.41 g/mol. Edit any field — others recompute live.
