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Benzeneethanamine, N-Methyl-4-Nitro-, Hydrochloride (1:1)
CAS: 166943-39-1 | C9H13ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
166943-39-1
Molecular Formula:
C9H13ClN2O2
Molecular Mass:
216.67 g/mol
Names and Synonyms:
Benzeneethanamine, N-Methyl-4-Nitro-, Hydrochloride (1:1)
Benzeneethanamine, N-methyl-4-nitro-, hydrochloride (1:1)
Benzeneethanamine, N-methyl-4-nitro-, monohydrochloride
N-(4-Nitrophenethyl)-N-methylamine hydrochloride
N-Methyl-4-nitrobenzeneethanamine hydrochloride
N-Methyl-p-nitrophenethylamine hydrochloride
Identifiers:
SMILES:
CNCCc1ccc([N+](=O)[O-])cc1.Cl
InChI:
InChI=1S/C9H12N2O2.ClH/c1-10-7-6-8-2-4-9(5-3-8)11(12)13;/h2-5,10H,6-7H2,1H3;1H
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 | 216.67 g/mol | CAS Common Chemistry |
| 216.668 g/mol | RDKit | |
| 216.066555336 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O2.ClH/c1-10-7-6-8-2-4-9(5-3-8)11(12)13;/h2-5,10H,6-7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VGJDSNZOPPZCTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneethanamine, N-methyl-4-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| LogP | 1.7784999999999997 | RDKit |
| Molar Refractivity | 57.97510000000003 | RDKit |
