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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
Names and Synonyms:
Benzydamine
1-Propanamine, N,N-dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-
1H-Indazole, 1-benzyl-3-[3-(dimethylamino)propoxy]-
N,N-Dimethyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine
Benzindamine
1-Benzyl-3-[3-(dimethylamino)propoxy]-1H-indazole
Benzidamine
Benzydamine
1-Benzyl-3-dimethylaminopropoxy-1H-indazole
1-Benzyl-3-(γ-dimethylaminopropoxy)-1H-indazole
1-Benzyl-3-[3-(dimethylamino)propoxy]indazole
3-(1-Benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine
Identifiers:
SMILES:
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
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
Key Properties
Boiling Point
160 °C
CAS Common Chemistry
Melting Point
167-170 °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 | 309.41 g/mol | CAS Common Chemistry |
| 309.413 g/mol | RDKit | |
| 309.184112356 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 93.94300000000007 | RDKit |
