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Molecule
Benzenemethanamine, 4-Nitro-N-Propyl-, Hydrochloride (1:1)
CAS: 68133-98-2 · C10H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68133-98-2
- Molecular Formula
- C10H15ClN2O2
- Molecular Mass
- 230.70 g/mol
Identifiers
CAS Registry Number
68133-98-2
SMILES
CCCNCc1ccc([N+](=O)[O-])cc1.Cl
InChI Key
LWISLZIFEARHJI-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O2.ClH/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14;/h3-6,11H,2,7-8H2,1H3;1H
Names and Synonyms
- Benzenemethanamine, 4-Nitro-N-Propyl-, Hydrochloride (1:1) Systematic Name
- Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1) Synonym
- Benzenemethanamine, 4-nitro-N-propyl-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.70 g/mol | CAS Common Chemistry |
| 230.695 g/mol | RDKit | |
| 230.692 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CNCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O2.ClH/c1-2-7-11-8-9-3-5-10(6-4-9)12(13)14;/h3-6,11H,2,7-8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LWISLZIFEARHJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 2.516200000000001 | RDKit |
| 2.5162 | RDKit | |
| Molar Refractivity | 62.34210000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 230.0822054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 230.70 g/mol. Edit any field — others recompute live.
