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Molecule
[(1S)-1-(Dimethylamino)Ethyl]Ferrocene
CAS: 31886-57-4 · C14H19FeN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31886-57-4
- Molecular Formula
- C14H19FeN
- Molecular Mass
- 257.16 g/mol
Identifiers
CAS Registry Number
31886-57-4
SMILES
C[C@@H](c1ccc[cH-]1)N(C)C.[Fe+2].c1cc[cH-]c1
InChI Key
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
Names and Synonyms
- [(1S)-1-(Dimethylamino)Ethyl]Ferrocene Common Name
- Ferrocene, [(1S)-1-(dimethylamino)ethyl]- Synonym
- Ferrocenemethylamine, N,N,α-trimethyl-, (S)-(-)- Synonym
- Ferrocene, [1-(dimethylamino)ethyl]-, (S)- Synonym
- [(1S)-1-(Dimethylamino)ethyl]ferrocene Synonym
- (S)-(-)-N,N-Dimethyl-1-ferrocenylethylamine Synonym
- (S)-N,N-Dimethyl-1-ferrocenylethylamine Synonym
- (S)-(N,N-Dimethyl-1-aminoethyl)ferrocene Synonym
- S-[1-(Dimethylamino)ethyl]ferrocene Synonym
- (S)-1-Ferrocenyl-N,N-dimethylethylamine Synonym
- (S)-(-)-[1-(Dimethylamino)ethyl]ferrocene Synonym
- (S)-Ugi amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.16 g/mol | CAS Common Chemistry |
| 257.158 g/mol | RDKit | |
| 262.198 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 3.4311000000000025 | RDKit |
| 3.4311 | RDKit | |
| Molar Refractivity | 66.17200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 257.086687108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 257.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19FeN.
