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Alanine Β-Naphthylamide
CAS: 720-82-1 | C13H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
720-82-1
Molecular Formula:
C13H14N2O
Molecular Mass:
214.27 g/mol
Names and Synonyms:
Alanine Β-Naphthylamide
Propanamide, 2-amino-N-2-naphthalenyl-, (2S)-
Propionamide, 2-amino-N-2-naphthyl-, L-
Propanamide, 2-amino-N-2-naphthalenyl-, (S)-
(2S)-2-Amino-N-2-naphthalenylpropanamide
L-Alanyl-β-naphthylamide
N-Alanyl-β-naphthylamide
L-Alanine-β-naphthylamide
N-L-Alanyl-2-naphthylamine
Alanine β-naphthylamide
Alanyl-β-naphthylamide
Alanine 2-naphthylamide
L-Alanine 2-naphthylamide
L-Alanyl-2-naphthylamide
(S)-Alanine-β-naphthylamine
MC 005556
(2S)-2-Amino-N-naphthalen-2-ylpropanamide
(2S)-2-Amino-N-(naphthalen-2-yl)propanamide
Identifiers:
SMILES:
C[C@H](N)C(O)=Nc1ccc2ccccc2c1
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
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 | 214.27 g/mol | CAS Common Chemistry |
| 214.268 g/mol | RDKit | |
| 214.110613068 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 |
| Molar Refractivity | 67.32120000000003 | RDKit |
