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Molecule
Leucinamide Hydrochloride
CAS: 10466-61-2 · C6H15ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10466-61-2
- Molecular Formula
- C6H15ClN2O
- Molecular Mass
- 166.65 g/mol
Identifiers
CAS Registry Number
10466-61-2
SMILES
CC(C)C[C@H](N)C(=N)O.Cl
InChI Key
VSPSRRBIXFUMOU-JEDNCBNOSA-N
InChI
InChI=1S/C6H14N2O.ClH/c1-4(2)3-5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H2,8,9);1H/t5-;/m0./s1
Names and Synonyms
- Leucinamide Hydrochloride Common Name
- Pentanamide, 2-amino-4-methyl-, hydrochloride (1:1), (2S)- Synonym
- Leucinamide, monohydrochloride, L- Synonym
- Pentanamide, 2-amino-4-methyl-, monohydrochloride, (S)- Synonym
- Pentanamide, 2-amino-4-methyl-, monohydrochloride, (2S)- Synonym
- L-Leucinamide monohydrochloride Synonym
- L-Leucinamide hydrochloride Synonym
- Leucinamide hydrochloride Synonym
- Leucine amide hydrochloride Synonym
- (S)-Leucinamide hydrochloride Synonym
- NSC 83635 Synonym
- (S)-2-Amino-4-methylvaleramide monohydrochloride Synonym
- (S)-2-Amino-4-methylpentanamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.65 g/mol | CAS Common Chemistry |
| 166.65200000000002 g/mol | RDKit | |
| 166.652 g/mol | RDKit | |
| 166.649 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O.ClH/c1-4(2)3-5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H2,8,9);1H/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VSPSRRBIXFUMOU-JEDNCBNOSA-N | CAS Common Chemistry |
| Melting Point | 224-229 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Leucinamide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.10000000000001 Ų | RDKit |
| 70.1 Ų | RDKit | |
| LogP | 1.31687 | RDKit |
| 1.3169 | RDKit | |
| Molar Refractivity | 45.0339 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 166.08729078 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 166.65 g/mol. Edit any field — others recompute live.
