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Molecule
N,N,4-Trimethyl-1-Piperazineethanamine
CAS: 104-19-8 · C9H21N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-19-8
- Molecular Formula
- C9H21N3
- Molecular Mass
- 171.29 g/mol
Identifiers
CAS Registry Number
104-19-8
SMILES
CN(C)CCN1CCN(C)CC1
InChI Key
XFLSMWXCZBIXLV-UHFFFAOYSA-N
InChI
InChI=1S/C9H21N3/c1-10(2)4-7-12-8-5-11(3)6-9-12/h4-9H2,1-3H3
Names and Synonyms
- N,N,4-Trimethyl-1-Piperazineethanamine Systematic Name
- 1-Piperazineethanamine, N,N,4-trimethyl- Synonym
- Piperazine, 1-[2-(dimethylamino)ethyl]-4-methyl- Synonym
- N,N,4-Trimethyl-1-piperazineethanamine Synonym
- 1-[2-(Dimethylamino)ethyl]-4-methylpiperazine Synonym
- N-Methyl-N′-(dimethylaminoethyl)piperazine Synonym
- N-Methyl-N′-(β-dimethylaminoethyl)piperazine Synonym
- S 36081-3 Synonym
- Toyocat NP Synonym
- Kaolizer 8 Synonym
- N-Methyl-N′-(N,N-dimethylaminoethyl)piperazine Synonym
- NSC 79879 Synonym
- N,N,N′-Trimethylaminoethylpiperazine Synonym
- KL 8 Synonym
- Jeffcat TR 52 Synonym
- N-Methyl-N′-(2-dimethylaminoethyl)piperazine Synonym
- Jeffcat TAP Synonym
- 1-Methyl-4-[2-(dimethylamino)ethyl]piperazine Synonym
- N-(2-Dimethylaminoethyl)-N′-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.29 g/mol | CAS Common Chemistry |
| 171.28799999999998 g/mol | RDKit | |
| 171.288 g/mol | RDKit | |
| Canonical SMILES | N(C)(C)CCN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H21N3/c1-10(2)4-7-12-8-5-11(3)6-9-12/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFLSMWXCZBIXLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N,4-Trimethyl-1-piperazineethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.72 Ų | RDKit |
| 9.03 Ų | chempirical lib | |
| LogP | -0.204599999999999 | RDKit |
| -0.2046 | RDKit | |
| Molar Refractivity | 52.49100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 171.17354767199998 g/mol | RDKit |
| Boiling Point | 118-121 °C @ 37 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 171.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H21N3.
