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Molecule
(Βr)-Β-Amino-1-Naphthalenebutanoic Acid
CAS: 269398-88-1 · C14H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 269398-88-1
- Molecular Formula
- C14H15NO2
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
269398-88-1
SMILES
N[C@@H](CC(=O)O)Cc1cccc2ccccc12
InChI Key
VEJIDCKYNSOIIN-GFCCVEGCSA-N
InChI
InChI=1S/C14H15NO2/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m1/s1
Names and Synonyms
- (Βr)-Β-Amino-1-Naphthalenebutanoic Acid Common Name
- 1-Naphthalenebutanoic acid, β-amino-, (βR)- Synonym
- (βR)-β-Amino-1-naphthalenebutanoic acid Synonym
- (R)-3-Amino-4-(1-naphthyl)butyric acid Synonym
- (R)-3-Amino-4-(1-naphthyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.279 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO2/c15-12(9-14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,12H,8-9,15H2,(H,16,17)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEJIDCKYNSOIIN-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (βR)-β-Amino-1-naphthalenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.1842999999999995 | RDKit |
| 2.1843 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 67.88020000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 229.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 229.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15NO2.
