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[(1S)-1-(Dimethylamino)Ethyl]Ferrocene
CAS: 31886-57-4 | C14H19FeN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31886-57-4
Molecular Formula:
C14H19FeN
Molecular Mass:
257.16 g/mol
Names and Synonyms:
[(1S)-1-(Dimethylamino)Ethyl]Ferrocene
Ferrocene, [(1S)-1-(dimethylamino)ethyl]-
Ferrocenemethylamine, N,N,α-trimethyl-, (S)-(-)-
Ferrocene, [1-(dimethylamino)ethyl]-, (S)-
[(1S)-1-(Dimethylamino)ethyl]ferrocene
(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
Identifiers:
SMILES:
C[C@@H](c1ccc[cH-]1)N(C)C.[Fe+2].c1cc[cH-]c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.16 g/mol | CAS Common Chemistry |
| 257.158 g/mol | RDKit | |
| 257.086687108 g/mol | RDKit | |
| Canonical SMILES | N(C)(C)C(C)[C-]12[CH]3=[CH]4[CH]5=[CH]1[Fe+2]67894532[CH]=%10[CH]9=[CH]8[CH-]7[CH]%106 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=UNMQCGHIBZALKM-JZGIKJSDSA-N | CAS Common Chemistry |
| Name | [(1S)-1-(Dimethylamino)ethyl]ferrocene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 3.4311000000000025 | RDKit |
| Molar Refractivity | 66.17200000000004 | RDKit |
