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1-Pyrrolidinepropanamine
CAS: 23159-07-1 | C7H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23159-07-1
Molecular Formula:
C7H16N2
Molecular Weight:
128.219 g/mol
Names and Synonyms:
1-Pyrrolidinepropanamine
NSC 345670
N-(3-Aminopropyl)pyrrolidine
3-(1-Pyrrolidinyl)propylamine
3-Pyrrolidinopropylamine
1-(3-Aminopropyl)pyrrolidine
Pyrrolidine, 1-(3-aminopropyl)-
3-Pyrrolidinopropanamine
3-Pyrrolidin-1-ylpropan-1-amine
1-Pyrrolidinepropanamine
Identifiers:
SMILES:
NCCCN1CCCC1
InChI:
InChI=1S/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.22 g/mol | Legacy Database |
| cas-boiling-point | 85-87 °C @ Press: 26 Torr None | Legacy Database |
| cas-canonical-smile | NCCCN1CCCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2/c8-4-3-7-9-5-1-2-6-9/h1-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VPBWZBGZWHDNKL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 215-217 °C None | Legacy Database |
| cas-name | 1-Pyrrolidinepropanamine None | Legacy Database |
| LogP | 0.43100000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.219 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.131348512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.345400000000005 | RDKit |
