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Molecule
3-(Diethylamino)Propanamide
CAS: 3813-27-2 · C7H16N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3813-27-2
- Molecular Formula
- C7H16N2O
- Molecular Mass
- 144.22 g/mol
Identifiers
CAS Registry Number
3813-27-2
SMILES
CCN(CC)CCC(=N)O
InChI Key
KTUOJDXAHZOFCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H16N2O/c1-3-9(4-2)6-5-7(8)10/h3-6H2,1-2H3,(H2,8,10)
Names and Synonyms
- 3-(Diethylamino)Propanamide Synonym
- Propanamide, 3-(diethylamino)- Synonym
- Propionamide, 3-(diethylamino)- Synonym
- 3-(Diethylamino)propanamide Synonym
- 3-(Diethylamino)propionamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.22 g/mol | CAS Common Chemistry |
| 144.21800000000002 g/mol | RDKit | |
| 144.218 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N2O/c1-3-9(4-2)6-5-7(8)10/h3-6H2,1-2H3,(H2,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KTUOJDXAHZOFCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Diethylamino)propanamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.32000000000001 Ų | RDKit |
| 47.32 Ų | RDKit | |
| LogP | 1.25357 | RDKit |
| 1.2536 | RDKit | |
| Molar Refractivity | 42.7605 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 144.126263132 g/mol | RDKit |
| Boiling Point | 154-157 °C @ 8 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 = 144.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16N2O.
