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Molecule
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
Identifiers
CAS Registry Number
1078-21-3
SMILES
NCC(CC(=O)O)c1ccccc1
InChI Key
DAFOCGYVTAOKAJ-UHFFFAOYSA-N
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)
Names and Synonyms
- Phenibut Common Name
- Benzenepropanoic acid, β-(aminomethyl)- Synonym
- Hydrocinnamic acid, β-(aminomethyl)- Synonym
- β-(Aminomethyl)benzenepropanoic acid Synonym
- Phenigam Synonym
- Phenygam Synonym
- β-Phenyl-γ-aminobutyric acid Synonym
- 4-Amino-3-phenylbutyric acid Synonym
- γ-Amino-β-phenylbutyric acid Synonym
- Fenibut Synonym
- Phenybut Synonym
- β-Phenyl-GABA Synonym
- Fenigam Synonym
- Fenigama Synonym
- PhGABA Synonym
- Phenibut Synonym
- P-GABA Synonym
- DL-β-Phenyl-γ-aminobutyric acid Synonym
- DL-4-Amino-3-phenylbutanoic acid Synonym
- (±)-β-Phenyl-GABA Synonym
- (±)-Fenibut Synonym
- 3-Phenyl-4-aminobutanoic acid Synonym
- Anvifen Synonym
- 4-Amino-3-phenylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.219 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.2035999999999998 | RDKit |
| 1.2036 | RDKit | |
| Molar Refractivity | 50.49020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
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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.
External Resources
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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
