Tamoxifen

C₂₆H₂₉NOCAS 10540-29-1371.52 g/mol

Open in Covalent MOL file

Alkene Ether Tertiary amine

Properties

Molecular formula: C₂₆H₂₉NO
Molar mass: 371.52 g/mol
Exact mass: 371.2249 Da
Melting point: 96–98 °C
pKa: 8.48, 10
logP: 6.00Crippen estimate
Polar surface area: 12.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 8

Hazards

Danger

H302 Harmful if swallowed58.3% of notifiers
H350 May cause cancer100% of notifiers
H360 May damage fertility or the unborn child91.7% of notifiers
H362 May cause harm to breast-fed children58.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure33.3% of notifiers
H400 Very toxic to aquatic life41.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects41.7% of notifiers

Aggregated from 12 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, P501

Identifiers

CAS number

10540-29-1

SMILES

CC/C(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1

InChIKey

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-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-
Ethylamine, 2-[p-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-
Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-
Ethanamine, 2-[4-[(1Z)-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-
2-[4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine
trans-Tamoxifen
ICI 47699
Z-Tamoxifen
Mammaton
(Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine
Novaldex

Work with Tamoxifen

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tamoxifen citrate54965-24-1Salt

Similar compounds

4-Hydroxytamoxifen68047-06-386 % similar 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol68392-35-886 % similar Droloxifene82413-20-579 % similar Toremifene89778-26-771 % similar Droloxifene citrate97752-20-058 % similar Endoxifen112093-28-457 % similar Enclomiphene15690-57-051 % similar Clomiphene911-45-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook