chempirical

N,N-Dimethylaminomethylferrocene

C13H17FeNCAS 1271-86-9243.13 g/mol

Open in Covalent MOL file
NHC−Fe2+HC−
Tertiary amine

Properties

Molecular formula
C13H17FeN
Molar mass
243.13 g/mol
Exact mass
243.0710 Da
Melting point
5.25–8.31 °C
Boiling point
91–92 °C (at 0.45 Torr)
logP
2.87Crippen estimate
Polar surface area
3.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
1271-86-9
SMILES
CN(C)Cc1ccc[cH-]1.[Fe+2].c1cc[cH-]c1
InChIKey
ISDNRMKSXGICTM-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N.C5H5.Fe/c1-9(2)7-8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,7H2,1-2H3;1-5H;/q2*-1;+2

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Names and synonyms

9 names
  • Ferrocene, [(dimethylamino)methyl]-
  • Ferrocenemethylamine, N,N-dimethyl-
  • Iron, cyclopentadienyl[[(dimethylamino)methyl]cyclopentadienyl]-
  • [(Dimethylamino)methyl]ferrocene
  • N,N-Dimethylferrocenylmethylamine
  • α-Ferrocenyltrimethylamine
  • N-Dimethylaminomethylferrocene
  • (Ferrocenylmethyl)dimethylamine
  • NSC 3432

Work with N,N-Dimethylaminomethylferrocene

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

Similar compounds

Ethylferrocene1273-89-867 % similar Butylferrocene31904-29-755 % similar 1,1′-Diethylferrocene1273-97-855 % similar [(1S)-1-(Dimethylamino)ethyl]ferrocene31886-57-450 % similar [(1R)-1-(Dimethylamino)ethyl]ferrocene31886-58-550 % similar Ferroceneacetic acid1287-16-749 % similar 1-Ferrocenylethanol1277-49-245 % similar Vinylferrocene1271-51-841 % similar

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

Elsewhere

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