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Molecule
4-[(2,6-Dimethylphenyl)Aminocarbonylmethyl]Piperazine
CAS: 5294-61-1 · C14H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5294-61-1
- Molecular Formula
- C14H21N3O
- Molecular Mass
- 247.34 g/mol
Identifiers
CAS Registry Number
5294-61-1
SMILES
Cc1cccc(C)c1N=C(O)CN1CCNCC1
InChI Key
NJKRFQIWDJSYOK-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)
Names and Synonyms
- 4-[(2,6-Dimethylphenyl)Aminocarbonylmethyl]Piperazine Synonym
- 1-Piperazineacetamide, N-(2,6-dimethylphenyl)- Synonym
- 1-Piperazineaceto-2′,6′-xylidide Synonym
- N-(2,6-Dimethylphenyl)-1-piperazineacetamide Synonym
- RS 94287 Synonym
- N-(2,6-Dimethylphenyl)-2-piperazinylacetamide Synonym
- 4-[(2,6-Dimethylphenyl)aminocarbonylmethyl]piperazine Synonym
- N-(2,6-Dimethylphenyl)-2-(1-piperazinyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.34 g/mol | CAS Common Chemistry |
| 247.34199999999996 g/mol | RDKit | |
| 247.342 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=NJKRFQIWDJSYOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-114 °C | CAS Common Chemistry |
| Name | 4-[(2,6-Dimethylphenyl)aminocarbonylmethyl]piperazine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.86000000000001 Ų | RDKit |
| 47.86 Ų | RDKit | |
| 47.63 Ų | chempirical lib | |
| LogP | 1.79664 | RDKit |
| 1.7966 | RDKit | |
| Molar Refractivity | 74.94950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 247.168462292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 247.34 g/mol. Edit any field — others recompute live.
