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Molecule
1-Pyrrolidinepropanamine
CAS: 23159-07-1 · C7H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23159-07-1
- Molecular Formula
- C7H16N2
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
23159-07-1
SMILES
NCCCN1CCCC1
InChI Key
VPBWZBGZWHDNKL-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2
Names and Synonyms
- 1-Pyrrolidinepropanamine Systematic Name
- 1-Pyrrolidinepropanamine Synonym
- 3-Pyrrolidin-1-ylpropan-1-amine Synonym
- 3-Pyrrolidinopropanamine Synonym
- Pyrrolidine, 1-(3-aminopropyl)- Synonym
- 1-(3-Aminopropyl)pyrrolidine Synonym
- 3-Pyrrolidinopropylamine Synonym
- 3-(1-Pyrrolidinyl)propylamine Synonym
- N-(3-Aminopropyl)pyrrolidine Synonym
- NSC 345670 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.219 g/mol | RDKit | |
| Canonical SMILES | NCCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VPBWZBGZWHDNKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-217 °C | CAS Common Chemistry |
| Name | 1-Pyrrolidinepropanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 0.43100000000000005 | RDKit |
| 0.431 | RDKit | |
| Molar Refractivity | 39.345400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.131348512 g/mol | RDKit |
| Boiling Point | 85-87 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 128.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16N2.
