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N-(3-Aminophenyl)Propanamide
CAS: 22987-10-6 | C9H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22987-10-6
Molecular Formula:
C9H12N2O
Molecular Mass:
164.21 g/mol
Names and Synonyms:
N-(3-Aminophenyl)Propanamide
Propanamide, N-(3-aminophenyl)-
N-(3-Aminophenyl)propanamide
3′-Aminopropionanilide
m-Aminopropionanilide
N-(3-Aminophenyl)propionamide
Identifiers:
SMILES:
CCC(O)=Nc1cccc(N)c1
InChI:
InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12)
Key Properties
Melting Point
56 °C @ Solvent: Ethanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.20799999999997 g/mol | RDKit | |
| 164.094963004 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(N)C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VGDKCRMZIWPMPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(3-Aminophenyl)propanamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.2668 | RDKit |
| Molar Refractivity | 50.86920000000002 | RDKit |
