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Molecule
Phenylalaninamide
CAS: 5241-58-7 · C9H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5241-58-7
- Molecular Formula
- C9H12N2O
- Molecular Mass
- 164.21 g/mol
Identifiers
CAS Registry Number
5241-58-7
SMILES
N=C(O)[C@@H](N)Cc1ccccc1
InChI Key
OBSIQMZKFXFYLV-QMMMGPOBSA-N
InChI
InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1
Names and Synonyms
- Phenylalaninamide Common Name
- Benzenepropanamide, α-amino-, (αS)- Synonym
- Hydrocinnamamide, α-amino-, L- Synonym
- Benzenepropanamide, α-amino-, (S)- Synonym
- (αS)-α-Aminobenzenepropanamide Synonym
- L-Phenylalaninamide Synonym
- Phenylalaninamide Synonym
- Phenylalanylamide Synonym
- L-Phenylalanine amide Synonym
- (S)-Phenylalaninamide Synonym
- (S)-2-Amino-3-phenylpropionamide Synonym
- (S)-2-Amino-3-phenylpropanamide Synonym
- (2S)-2-Amino-3-phenylpropanamide Synonym
- (2S)-2-Amino-3-phenylpropanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.21 g/mol | CAS Common Chemistry |
| 164.208 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBSIQMZKFXFYLV-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | Phenylalaninamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.1 Ų | RDKit |
| LogP | 1.0916699999999997 | RDKit |
| 1.0917 | RDKit | |
| 1.13 | chempirical lib | |
| Molar Refractivity | 48.476900000000015 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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| 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.
External Resources
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MW = 164.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O.
