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Molecule
Tamoxifen
CAS: 10540-29-1 · C26H29NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10540-29-1
- Molecular Formula
- C26H29NO
- Molecular Mass
- 371.52 g/mol
Identifiers
CAS Registry Number
10540-29-1
SMILES
CC/C(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI Key
NKANXQFJJICGDU-QPLCGJKRSA-N
InChI
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
Names and Synonyms
- Tamoxifen Common Name
- Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl- Synonym
- Ethylamine, 2-[p-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)- Synonym
- Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)- Synonym
- Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl- Synonym
- 2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine Synonym
- Tamoxifen Synonym
- trans-Tamoxifen Synonym
- ICI 47699 Synonym
- Z-Tamoxifen Synonym
- Mammaton Synonym
- (Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine Synonym
- Novaldex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 371.52 g/mol | CAS Common Chemistry |
| 371.524 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)C(C=2C=CC=CC2)=C(C=3C=CC=CC3)CC)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- | CAS Common Chemistry |
| InChI Key | InChIKey=NKANXQFJJICGDU-QPLCGJKRSA-N | CAS Common Chemistry |
| Melting Point | 96-98 °C | CAS Common Chemistry |
| Name | Tamoxifen | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 5.9961000000000055 | RDKit |
| 5.9961 | RDKit | |
| 5.43 | chempirical lib | |
| Molar Refractivity | 119.58200000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 371.224914548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 371.52 g/mol. Edit any field — others recompute live.
