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N-(1-Ethylpropyl)-3,4-Dimethylbenzenamine
CAS: 56038-89-2 | C13H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56038-89-2
Molecular Formula:
C13H21N
Molecular Mass:
191.32 g/mol
Names and Synonyms:
N-(1-Ethylpropyl)-3,4-Dimethylbenzenamine
Benzenamine, N-(1-ethylpropyl)-3,4-dimethyl-
N-(1-Ethylpropyl)-3,4-dimethylbenzenamine
N-(1-Ethylpropyl)-3,4-xylidine
N-(1-Ethylpropyl)-3,4-dimethylaniline
3,4-Dimethyl-N-(pentan-3-yl)aniline
3,4-Dimethyl-N-pentan-3-ylaniline
Identifiers:
SMILES:
CCC(CC)Nc1ccc(C)c(C)c1
InChI:
InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3
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 | 191.32 g/mol | CAS Common Chemistry |
| 191.31799999999998 g/mol | RDKit | |
| 191.167399672 g/mol | RDKit | |
| Canonical SMILES | C=1C=C(C(=CC1NC(CC)CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOTRFGNOTDLOAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1-Ethylpropyl)-3,4-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.903940000000002 | RDKit |
| Molar Refractivity | 63.908700000000046 | RDKit |
