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Molecule
Dapoxetine
CAS: 119356-77-3 · C21H23NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119356-77-3
- Molecular Formula
- C21H23NO
- Molecular Mass
- 305.42 g/mol
Identifiers
CAS Registry Number
119356-77-3
SMILES
CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
InChI Key
USRHYDPUVLEVMC-FQEVSTJZSA-N
InChI
InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1
Names and Synonyms
- Dapoxetine Common Name
- Benzenemethanamine, N,N-dimethyl-α-[2-(1-naphthalenyloxy)ethyl]-, (αS)- Synonym
- Benzenemethanamine, N,N-dimethyl-α-[2-(1-naphthalenyloxy)ethyl]-, (S)- Synonym
- (αS)-N,N-Dimethyl-α-[2-(1-naphthalenyloxy)ethyl]benzenemethanamine Synonym
- Dapoxetine Synonym
- LY 210448 Synonym
- (S)-(+)-Dapoxetine Synonym
- (S)-(+)-N,N-Dimethyl-α-[2-(1-naphthalenyloxy)ethyl]benzenemethanamine Synonym
- (S)-(+)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine Synonym
- (1S)-N,N-Dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.42 g/mol | CAS Common Chemistry |
| 305.42100000000005 g/mol | RDKit | |
| 305.421 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)CCC(C=3C=CC=CC3)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USRHYDPUVLEVMC-FQEVSTJZSA-N | CAS Common Chemistry |
| Name | Dapoxetine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.911600000000004 | RDKit |
| 4.9116 | RDKit | |
| Molar Refractivity | 96.93000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 305.177964356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 305.42 g/mol. Edit any field — others recompute live.
