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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
Names and Synonyms:
Phenylalaninamide
Benzenepropanamide, α-amino-, (αS)-
Hydrocinnamamide, α-amino-, L-
Benzenepropanamide, α-amino-, (S)-
(αS)-α-Aminobenzenepropanamide
L-Phenylalaninamide
Phenylalaninamide
Phenylalanylamide
L-Phenylalanine amide
(S)-Phenylalaninamide
(S)-2-Amino-3-phenylpropionamide
(S)-2-Amino-3-phenylpropanamide
(2S)-2-Amino-3-phenylpropanamide
(2S)-2-Amino-3-phenylpropanamide
Identifiers:
SMILES:
N=C(O)[C@@H](N)Cc1ccccc1
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
Key Properties
Melting Point
138-139 °C
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 |
| 164.208 g/mol | RDKit | |
| 164.094963004 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 |
| Molar Refractivity | 48.476900000000015 | RDKit |
