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Molecule
1-Amino-4-Methylpiperazine
CAS: 6928-85-4 · C5H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6928-85-4
- Molecular Formula
- C5H13N3
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
6928-85-4
SMILES
CN1CCN(N)CC1
InChI Key
RJWLLQWLBMJCFD-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3
Names and Synonyms
- 1-Amino-4-Methylpiperazine Systematic Name
- 1-Piperazinamine, 4-methyl- Synonym
- Piperazine, 1-amino-4-methyl- Synonym
- 4-Methyl-1-piperazinamine Synonym
- 1-Amino-4-methylpiperazine Synonym
- 1-Methyl-4-aminopiperazine Synonym
- 4-Methyl-1-aminopiperazine Synonym
- N-Amino-N′-methylpiperazine Synonym
- N1-Methyl-N4-aminopiperazine Synonym
- NSC 80649 Synonym
- (4-Methylpiperazin-1-yl)amine Synonym
- 4-Amino-1-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| Canonical SMILES | NN1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJWLLQWLBMJCFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Amino-4-methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.5 Ų | RDKit |
| 32.04 Ų | chempirical lib | |
| LogP | -0.8924999999999987 | RDKit |
| -0.8925 | RDKit | |
| Molar Refractivity | 33.2574 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.11094741599999 g/mol | RDKit |
| Boiling Point | 172-175 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 115.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13N3.
