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Molecule
2-Methyl-3-Nitro-N,N-Dipropylbenzeneethanamine
CAS: 91374-23-1 · C15H24N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91374-23-1
- Molecular Formula
- C15H24N2O2
- Molecular Mass
- 264.37 g/mol
Identifiers
CAS Registry Number
91374-23-1
SMILES
CCCN(CCC)CCc1cccc([N+](=O)[O-])c1C
InChI Key
YTNVHUSMDIAWLT-UHFFFAOYSA-N
InChI
InChI=1S/C15H24N2O2/c1-4-10-16(11-5-2)12-9-14-7-6-8-15(13(14)3)17(18)19/h6-8H,4-5,9-12H2,1-3H3
Names and Synonyms
- 2-Methyl-3-Nitro-N,N-Dipropylbenzeneethanamine Synonym
- Benzeneethanamine, 2-methyl-3-nitro-N,N-dipropyl- Synonym
- 2-Methyl-3-nitro-N,N-dipropylbenzeneethanamine Synonym
- N,N-Dipropyl-2-(2-methyl-3-nitrophenyl)ethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.37 g/mol | CAS Common Chemistry |
| 264.36899999999997 g/mol | RDKit | |
| 264.369 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1C)CCN(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O2/c1-4-10-16(11-5-2)12-9-14-7-6-8-15(13(14)3)17(18)19/h6-8H,4-5,9-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTNVHUSMDIAWLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-nitro-N,N-dipropylbenzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.379999999999995 Ų | RDKit |
| 46.38 Ų | RDKit | |
| LogP | 3.5677200000000022 | RDKit |
| 3.5677 | RDKit | |
| 3.24 | chempirical lib | |
| Molar Refractivity | 78.55940000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 264.183778008 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 0.1 Torr | CAS Common Chemistry |
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 = 264.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24N2O2.
