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2-Methyl-3-Nitro-N,N-Dipropylbenzeneethanamine
CAS: 91374-23-1 | C15H24N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91374-23-1
Molecular Formula:
C15H24N2O2
Molecular Mass:
264.37 g/mol
Names and Synonyms:
2-Methyl-3-Nitro-N,N-Dipropylbenzeneethanamine
Benzeneethanamine, 2-methyl-3-nitro-N,N-dipropyl-
2-Methyl-3-nitro-N,N-dipropylbenzeneethanamine
N,N-Dipropyl-2-(2-methyl-3-nitrophenyl)ethylamine
Identifiers:
SMILES:
CCCN(CCC)CCc1cccc([N+](=O)[O-])c1C
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
Key Properties
Boiling Point
115-120 °C @ Press: 0.1 Torr
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 | 264.37 g/mol | CAS Common Chemistry |
| 264.36899999999997 g/mol | RDKit | |
| 264.183778008 g/mol | RDKit | |
| Boiling Point | 115-120 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.5677200000000022 | RDKit |
| Molar Refractivity | 78.55940000000004 | RDKit |
