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3-(Diethylamino)Propanamide
CAS: 3813-27-2 | C7H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3813-27-2
Molecular Formula:
C7H16N2O
Molecular Weight:
144.21800000000002 g/mol
Names and Synonyms:
3-(Diethylamino)Propanamide
Propanamide, 3-(diethylamino)-
Propionamide, 3-(diethylamino)-
3-(Diethylamino)propanamide
3-(Diethylamino)propionamide
Identifiers:
SMILES:
CCN(CC)CCC(=N)O
InChI:
InChI=1S/C7H16N2O/c1-3-9(4-2)6-5-7(8)10/h3-6H2,1-2H3,(H2,8,10)
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 | 144.22 g/mol | Legacy Database |
| cas-boiling-point | 154-157 °C @ Press: 8 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N)CCN(CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2O/c1-3-9(4-2)6-5-7(8)10/h3-6H2,1-2H3,(H2,8,10) None | Legacy Database |
| cas-inchi-key | InChIKey=KTUOJDXAHZOFCA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Diethylamino)propanamide None | Legacy Database |
| LogP | 1.25357 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.126263132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.7605 | RDKit |
