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Molecule
Pentanamide, 2-Amino-4-Methyl-N-2-Naphthalenyl-, Hydrochloride (1:1), (2S)-
CAS: 893-36-7 · C16H21ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 893-36-7
- Molecular Formula
- C16H21ClN2O
- Molecular Mass
- 292.81 g/mol
Identifiers
CAS Registry Number
893-36-7
SMILES
CC(C)C[C@H](N)C(O)=Nc1ccc2ccccc2c1.Cl
InChI Key
HTHKKWZMEVJWQF-RSAXXLAASA-N
InChI
InChI=1S/C16H20N2O.ClH/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14;/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19);1H/t15-;/m0./s1
Names and Synonyms
- Pentanamide, 2-Amino-4-Methyl-N-2-Naphthalenyl-, Hydrochloride (1:1), (2S)- Synonym
- Pentanamide, 2-amino-4-methyl-N-2-naphthalenyl-, hydrochloride (1:1), (2S)- Synonym
- Valeramide, 2-amino-4-methyl-N-2-naphthyl-, monohydrochloride, (S)- Synonym
- Pentanamide, 2-amino-4-methyl-N-2-naphthalenyl-, monohydrochloride, (S)- Synonym
- Pentanamide, 2-amino-4-methyl-N-2-naphthalenyl-, monohydrochloride, (2S)- Synonym
- Leucine-2-naphthylamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.81 g/mol | CAS Common Chemistry |
| 292.807 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC=1C=CC=2C=CC=CC2C1)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O.ClH/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14;/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19);1H/t15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HTHKKWZMEVJWQF-RSAXXLAASA-N | CAS Common Chemistry |
| Name | Pentanamide, 2-amino-4-methyl-N-2-naphthalenyl-, hydrochloride (1:1), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 4.223000000000003 | RDKit |
| 4.223 | RDKit | |
| Molar Refractivity | 88.35020000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 292.13424097200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 292.81 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H21ClN2O.
