Back to Search
Phenibut
CAS: 1078-21-3 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1078-21-3
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Phenibut
Benzenepropanoic acid, β-(aminomethyl)-
Hydrocinnamic acid, β-(aminomethyl)-
β-(Aminomethyl)benzenepropanoic acid
Phenigam
Phenygam
β-Phenyl-γ-aminobutyric acid
4-Amino-3-phenylbutyric acid
γ-Amino-β-phenylbutyric acid
Fenibut
Phenybut
β-Phenyl-GABA
Fenigam
Fenigama
PhGABA
Phenibut
P-GABA
DL-β-Phenyl-γ-aminobutyric acid
DL-4-Amino-3-phenylbutanoic acid
(±)-β-Phenyl-GABA
(±)-Fenibut
3-Phenyl-4-aminobutanoic acid
Anvifen
4-Amino-3-phenylbutanoic acid
Identifiers:
SMILES:
NCC(CC(=O)O)c1ccccc1
InChI:
InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
Key Properties
Melting Point
253 °C (decomp)
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C=1C=CC=CC1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DAFOCGYVTAOKAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253 °C (decomp) | CAS Common Chemistry |
| Name | Phenibut | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.2035999999999998 | RDKit |
| Molar Refractivity | 50.49020000000002 | RDKit |
