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Molecule
Benzenepropanenitrile, Α-Amino-3,4-Dimethoxy-Α-Methyl-, Hydrochloride (1:1), (Αs)-
CAS: 2544-13-0 · C12H17ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2544-13-0
- Molecular Formula
- C12H17ClN2O2
- Molecular Mass
- 256.73 g/mol
Identifiers
CAS Registry Number
2544-13-0
SMILES
COc1ccc(C[C@](C)(N)C#N)cc1OC.Cl
InChI Key
CAKVDZOOCWGIPX-YDALLXLXSA-N
InChI
InChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1
Names and Synonyms
- Benzenepropanenitrile, Α-Amino-3,4-Dimethoxy-Α-Methyl-, Hydrochloride (1:1), (Αs)- Synonym
- Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, hydrochloride (1:1), (αS)- Synonym
- Hydrocinnamonitrile, α-amino-3,4-dimethoxy-α-methyl-hydrochloride, L-(+)- Synonym
- Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, monohydrochloride, (S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.73 g/mol | CAS Common Chemistry |
| 256.73299999999995 g/mol | RDKit | |
| 256.733 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CC(N)(C)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N2O2.ClH/c1-12(14,8-13)7-9-4-5-10(15-2)11(6-9)16-3;/h4-6H,7,14H2,1-3H3;1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CAKVDZOOCWGIPX-YDALLXLXSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | Benzenepropanenitrile, α-amino-3,4-dimethoxy-α-methyl-, hydrochloride (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.27 Ų | RDKit |
| LogP | 1.9090799999999999 | RDKit |
| 1.9091 | RDKit | |
| Molar Refractivity | 68.70340000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 256.097855464 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.
External Resources
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MW = 256.73 g/mol. Edit any field — others recompute live.
