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Molecule
4-(4-Ethyl-1-Piperazinyl)Benzenamine
CAS: 115619-01-7 · C12H19N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115619-01-7
- Molecular Formula
- C12H19N3
- Molecular Mass
- 205.30 g/mol
Identifiers
CAS Registry Number
115619-01-7
SMILES
CCN1CCN(c2ccc(N)cc2)CC1
InChI Key
KEPUOYACJXZYTQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
Names and Synonyms
- 4-(4-Ethyl-1-Piperazinyl)Benzenamine Systematic Name
- Benzenamine, 4-(4-ethyl-1-piperazinyl)- Synonym
- 4-(4-Ethyl-1-piperazinyl)benzenamine Synonym
- 4-(4-Ethylpiperazin-1-yl)phenylamine Synonym
- 4-(4-Ethylpiperazin-1-yl)aniline Synonym
- 4-(4-Ethylpiperazin-1-yl)benzenamine Synonym
- 4-(4-Ethylpiperazine-1-yl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.30 g/mol | CAS Common Chemistry |
| 205.30499999999998 g/mol | RDKit | |
| 205.305 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)N2CCN(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEPUOYACJXZYTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-75 °C | CAS Common Chemistry |
| Name | 4-(4-Ethyl-1-piperazinyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| 32.04 Ų | chempirical lib | |
| LogP | 1.4107 | RDKit |
| Molar Refractivity | 65.18140000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 205.15789760799998 g/mol | RDKit |
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.
External Resources
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MW = 205.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N3.
