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N1-Ethyl-4-(Methylsulfonyl)-N1-(Phenylmethyl)-1,3-Benzenediamine
CAS: 1220033-84-0 | C16H20N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1220033-84-0
Molecular Formula:
C16H20N2O2S
Molecular Mass:
304.42 g/mol
Names and Synonyms:
N1-Ethyl-4-(Methylsulfonyl)-N1-(Phenylmethyl)-1,3-Benzenediamine
1,3-Benzenediamine, N1-ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)-
N1-Ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)-1,3-benzenediamine
Identifiers:
SMILES:
CCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)c(N)c1
InChI:
InChI=1S/C16H20N2O2S/c1-3-18(12-13-7-5-4-6-8-13)14-9-10-16(15(17)11-14)21(2,19)20/h4-11H,3,12,17H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 304.42 g/mol | CAS Common Chemistry |
| 304.415 g/mol | RDKit | |
| 304.12454888 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N(CC=2C=CC=CC2)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O2S/c1-3-18(12-13-7-5-4-6-8-13)14-9-10-16(15(17)11-14)21(2,19)20/h4-11H,3,12,17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSHUIJTXTBFPCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1-Ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)-1,3-benzenediamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| LogP | 2.6988000000000003 | RDKit |
| Molar Refractivity | 87.13020000000004 | RDKit |
