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Molecule
Benzeneethanamine, Β-Methyl-, Hydrochloride (1:1)
CAS: 20388-87-8 · C9H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20388-87-8
- Molecular Formula
- C9H14ClN
- Molecular Mass
- 171.67 g/mol
Identifiers
CAS Registry Number
20388-87-8
SMILES
CC(CN)c1ccccc1.Cl
InChI Key
HBVYOCJBEXSCQE-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H
Names and Synonyms
- Benzeneethanamine, Β-Methyl-, Hydrochloride (1:1) Synonym
- Benzeneethanamine, β-methyl-, hydrochloride (1:1) Synonym
- Phenethylamine, β-methyl-, hydrochloride Synonym
- Benzeneethanamine, β-methyl-, hydrochloride Synonym
- 2-Phenyl-1-propanamine hydrochloride Synonym
- 2-Phenylpropylamine hydrochloride Synonym
- β-Methylbenzeneethanamine hydrochloride Synonym
- 2-Phenyl-1-propanamine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.67 g/mol | CAS Common Chemistry |
| 171.671 g/mol | RDKit | |
| 171.668 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HBVYOCJBEXSCQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Benzeneethanamine, β-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1706000000000008 | RDKit |
| 2.1706 | RDKit | |
| Molar Refractivity | 51.159400000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 171.081477128 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 = 171.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClN.
