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Molecule
Tesmilifene
CAS: 98774-23-3 · C19H25NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98774-23-3
- Molecular Formula
- C19H25NO
- Molecular Mass
- 283.41 g/mol
Identifiers
CAS Registry Number
98774-23-3
SMILES
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
InChI Key
NFIXBCVWIPOYCD-UHFFFAOYSA-N
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
Names and Synonyms
- Tesmilifene Common Name
- Ethanamine, N,N-diethyl-2-[4-(phenylmethyl)phenoxy]- Synonym
- Triethylamine, 2-(α-phenyl-p-tolyloxy)- Synonym
- N,N-Diethyl-2-[4-(phenylmethyl)phenoxy]ethanamine Synonym
- N,N-Diethyl-2-(p-benzylphenoxy)ethylamine Synonym
- DPPE Synonym
- Tesmilifene Synonym
- 2-(4-Benzylphenoxy)-N,N-diethylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.41 g/mol | CAS Common Chemistry |
| 283.415 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 3.9980000000000038 | RDKit |
| 3.998 | RDKit | |
| 4.38 | chempirical lib | |
| Molar Refractivity | 88.97300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 283.19361442 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 283.41 g/mol. Edit any field — others recompute live.
