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Benzeneethanamine, Β-Methyl-, Hydrochloride (1:1)
CAS: 20388-87-8 | C9H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20388-87-8
Molecular Formula:
C9H14ClN
Molecular Mass:
171.67 g/mol
Names and Synonyms:
Benzeneethanamine, Β-Methyl-, Hydrochloride (1:1)
Benzeneethanamine, β-methyl-, hydrochloride (1:1)
Phenethylamine, β-methyl-, hydrochloride
Benzeneethanamine, β-methyl-, hydrochloride
2-Phenyl-1-propanamine hydrochloride
2-Phenylpropylamine hydrochloride
β-Methylbenzeneethanamine hydrochloride
2-Phenyl-1-propanamine monohydrochloride
Identifiers:
SMILES:
CC(CN)c1ccccc1.Cl
InChI:
InChI=1S/C9H13N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H
Key Properties
Melting Point
194 °C
CAS Common Chemistry
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 | 171.67 g/mol | CAS Common Chemistry |
| 171.671 g/mol | RDKit | |
| 171.081477128 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 51.159400000000026 | RDKit |
