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Tesmilifene
CAS: 98774-23-3 | C19H25NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98774-23-3
Molecular Formula:
C19H25NO
Molecular Mass:
283.41 g/mol
Names and Synonyms:
Tesmilifene
Ethanamine, N,N-diethyl-2-[4-(phenylmethyl)phenoxy]-
Triethylamine, 2-(α-phenyl-p-tolyloxy)-
N,N-Diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine
N,N-Diethyl-2-(p-benzylphenoxy)ethylamine
DPPE
Tesmilifene
2-(4-Benzylphenoxy)-N,N-diethylethanamine
Identifiers:
SMILES:
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChI:
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
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 | 283.41 g/mol | CAS Common Chemistry |
| 283.415 g/mol | RDKit | |
| 283.19361442 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)CC=2C=CC=CC2)CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFIXBCVWIPOYCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tesmilifene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 3.9980000000000038 | RDKit |
| Molar Refractivity | 88.97300000000006 | RDKit |
