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Molecule
N-(3-Aminophenyl)Propanamide
CAS: 22987-10-6 · C9H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22987-10-6
- Molecular Formula
- C9H12N2O
- Molecular Mass
- 164.21 g/mol
Identifiers
CAS Registry Number
22987-10-6
SMILES
CCC(O)=Nc1cccc(N)c1
InChI Key
VGDKCRMZIWPMPW-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(3-Aminophenyl)Propanamide Common Name
- Propanamide, N-(3-aminophenyl)- Synonym
- N-(3-Aminophenyl)propanamide Synonym
- 3′-Aminopropionanilide Synonym
- m-Aminopropionanilide Synonym
- N-(3-Aminophenyl)propionamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.20799999999997 g/mol | RDKit | |
| 164.208 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 164.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 164.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O.
