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Molecule
N,N-Dimethyl-1-Piperazinepropanamine
CAS: 877-96-3 · C9H21N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-96-3
- Molecular Formula
- C9H21N3
- Molecular Mass
- 171.29 g/mol
Identifiers
CAS Registry Number
877-96-3
SMILES
CN(C)CCCN1CCNCC1
InChI Key
YJRGRZJKGMBHIB-UHFFFAOYSA-N
InChI
InChI=1S/C9H21N3/c1-11(2)6-3-7-12-8-4-10-5-9-12/h10H,3-9H2,1-2H3
Names and Synonyms
- N,N-Dimethyl-1-Piperazinepropanamine Systematic Name
- 1-Piperazinepropanamine, N,N-dimethyl- Synonym
- Piperazine, 1-[3-(dimethylamino)propyl]- Synonym
- N,N-Dimethyl-1-piperazinepropanamine Synonym
- 1-[3-(Dimethylamino)propyl]piperazine Synonym
- 4-(3-(Dimethylamino)propyl)piperazine Synonym
- N,N-Dimethyl-3-(piperazin-1-yl)propan-1-amine Synonym
- Dimethyl(3-piperazin-1-ylpropyl)amine 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 | N1CCN(CC1)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H21N3/c1-11(2)6-3-7-12-8-4-10-5-9-12/h10H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YJRGRZJKGMBHIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dimethyl-1-piperazinepropanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.509999999999998 Ų | RDKit |
| 18.51 Ų | RDKit | |
| 18.05 Ų | chempirical lib | |
| LogP | -0.1566999999999994 | RDKit |
| -0.1567 | RDKit | |
| Molar Refractivity | 52.480700000000034 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 | 96-101 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 171.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H21N3.
