chempirical

[(1S)-1-(Dimethylamino)ethyl]ferrocene

C14H19FeNCAS 31886-57-4257.16 g/mol

Open in Covalent MOL file
HC−NFe2+HC−
Tertiary amine

Properties

Molecular formula
C14H19FeN
Molar mass
257.16 g/mol
Exact mass
257.0867 Da
logP
3.43Crippen estimate
Polar surface area
3.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
31886-57-4
SMILES
C[C@@H](c1ccc[cH-]1)N(C)C.[Fe+2].c1cc[cH-]c1
InChIKey
UNMQCGHIBZALKM-JZGIKJSDSA-N
InChI
InChI=1S/C9H14N.C5H5.Fe/c1-8(10(2)3)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,1-3H3;1-5H;/q2*-1;+2/t8-;;/m0../s1

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Names and synonyms

10 names
  • Ferrocene, [(1S)-1-(dimethylamino)ethyl]-
  • Ferrocenemethylamine, N,N,α-trimethyl-, (S)-(-)-
  • Ferrocene, [1-(dimethylamino)ethyl]-, (S)-
  • (S)-(-)-N,N-Dimethyl-1-ferrocenylethylamine
  • (S)-N,N-Dimethyl-1-ferrocenylethylamine
  • (S)-(N,N-Dimethyl-1-aminoethyl)ferrocene
  • S-[1-(Dimethylamino)ethyl]ferrocene
  • (S)-1-Ferrocenyl-N,N-dimethylethylamine
  • (S)-(-)-[1-(Dimethylamino)ethyl]ferrocene
  • (S)-Ugi amine

Work with [(1S)-1-(Dimethylamino)ethyl]ferrocene

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.

[(1R)-1-(Dimethylamino)ethyl]ferrocene31886-58-5Enantiomer Ferrocene102-54-5Salt Chromocene1271-24-5Salt Cobaltocene1277-43-6Salt Magnesocene1284-72-6Salt N,N-Dimethylaminomethylferrocene1271-86-9Salt Nickelocene1271-28-9Salt Sodium cyclopentadienide4984-82-1Salt Tris(η5-2,4-cyclopentadien-1-yl)ytterbium1295-20-1Salt

Similar compounds

1-Ferrocenylethanol1277-49-258 % similar Ethylferrocene1273-89-843 % similar (alphaS)-N,N,alpha-Trimethylbenzenemethanamine17279-31-142 % similar (αR)-N,N,α-Trimethylbenzenemethanamine19342-01-942 % similar Vinylferrocene1271-51-839 % similar Butylferrocene31904-29-739 % similar Ferrocenecarboxylic acid1271-42-736 % similar 1,1′-Dimethylferrocene1291-47-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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