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Molecule
Benzeneethanamine, N-Methyl-4-Nitro-, Hydrochloride (1:1)
CAS: 166943-39-1 · C9H13ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 166943-39-1
- Molecular Formula
- C9H13ClN2O2
- Molecular Mass
- 216.67 g/mol
Identifiers
CAS Registry Number
166943-39-1
SMILES
CNCCc1ccc([N+](=O)[O-])cc1.Cl
InChI Key
VGJDSNZOPPZCTB-UHFFFAOYSA-N
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
Names and Synonyms
- Benzeneethanamine, N-Methyl-4-Nitro-, Hydrochloride (1:1) Systematic Name
- Benzeneethanamine, N-methyl-4-nitro-, hydrochloride (1:1) Synonym
- Benzeneethanamine, N-methyl-4-nitro-, monohydrochloride Synonym
- N-(4-Nitrophenethyl)-N-methylamine hydrochloride Synonym
- N-Methyl-4-nitrobenzeneethanamine hydrochloride Synonym
- N-Methyl-p-nitrophenethylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.67 g/mol | CAS Common Chemistry |
| 216.668 g/mol | RDKit | |
| 216.665 g/mol | chempirical lib | |
| 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 |
| 50.33 Ų | chempirical lib | |
| LogP | 1.7784999999999997 | RDKit |
| 1.7785 | RDKit | |
| 1.71 | chempirical lib | |
| Molar Refractivity | 57.97510000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 216.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 216.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13ClN2O2.
