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Molecule
Alanine Β-Naphthylamide
CAS: 720-82-1 · C13H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 720-82-1
- Molecular Formula
- C13H14N2O
- Molecular Mass
- 214.27 g/mol
Identifiers
CAS Registry Number
720-82-1
SMILES
C[C@H](N)C(O)=Nc1ccc2ccccc2c1
InChI Key
RQHPADKWNYTHOH-VIFPVBQESA-N
InChI
InChI=1S/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)/t9-/m0/s1
Names and Synonyms
- Alanine Β-Naphthylamide Synonym
- Propanamide, 2-amino-N-2-naphthalenyl-, (2S)- Synonym
- Propionamide, 2-amino-N-2-naphthyl-, L- Synonym
- Propanamide, 2-amino-N-2-naphthalenyl-, (S)- Synonym
- (2S)-2-Amino-N-2-naphthalenylpropanamide Synonym
- L-Alanyl-β-naphthylamide Synonym
- N-Alanyl-β-naphthylamide Synonym
- L-Alanine-β-naphthylamide Synonym
- N-L-Alanyl-2-naphthylamine Synonym
- Alanine β-naphthylamide Synonym
- Alanyl-β-naphthylamide Synonym
- Alanine 2-naphthylamide Synonym
- L-Alanine 2-naphthylamide Synonym
- L-Alanyl-2-naphthylamide Synonym
- (S)-Alanine-β-naphthylamine Synonym
- MC 005556 Synonym
- (2S)-2-Amino-N-naphthalen-2-ylpropanamide Synonym
- (2S)-2-Amino-N-(naphthalen-2-yl)propanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.27 g/mol | CAS Common Chemistry |
| 214.268 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=2C=CC=CC2C1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RQHPADKWNYTHOH-VIFPVBQESA-N | CAS Common Chemistry |
| Name | Alanine β-naphthylamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.7750000000000012 | RDKit |
| 2.775 | RDKit | |
| Molar Refractivity | 67.32120000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 214.110613068 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.
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MW = 214.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14N2O.
