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4-(Methylsulfonyl)-N1,N1-Dipropyl-1,3-Benzenediamine
CAS: 1220033-60-2 | C13H22N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1220033-60-2
Molecular Formula:
C13H22N2O2S
Molecular Mass:
270.40 g/mol
Names and Synonyms:
4-(Methylsulfonyl)-N1,N1-Dipropyl-1,3-Benzenediamine
1,3-Benzenediamine, 4-(methylsulfonyl)-N1,N1-dipropyl-
4-(Methylsulfonyl)-N1,N1-dipropyl-1,3-benzenediamine
Identifiers:
SMILES:
CCCN(CCC)c1ccc(S(C)(=O)=O)c(N)c1
InChI:
InChI=1S/C13H22N2O2S/c1-4-8-15(9-5-2)11-6-7-13(12(14)10-11)18(3,16)17/h6-7,10H,4-5,8-9,14H2,1-3H3
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 | 270.40 g/mol | CAS Common Chemistry |
| 270.39799999999997 g/mol | RDKit | |
| 270.140198944 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N(CCC)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2O2S/c1-4-8-15(9-5-2)11-6-7-13(12(14)10-11)18(3,16)17/h6-7,10H,4-5,8-9,14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NBSNYHNUKSSEDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)-N1,N1-dipropyl-1,3-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| LogP | 2.2987 | RDKit |
| Molar Refractivity | 76.75920000000004 | RDKit |
