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Molecule
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
Identifiers
CAS Registry Number
1220033-84-0
SMILES
CCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)c(N)c1
InChI Key
GSHUIJTXTBFPCT-UHFFFAOYSA-N
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
Names and Synonyms
- N1-Ethyl-4-(Methylsulfonyl)-N1-(Phenylmethyl)-1,3-Benzenediamine Systematic Name
- 1,3-Benzenediamine, N1-ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)- Synonym
- N1-Ethyl-4-(methylsulfonyl)-N1-(phenylmethyl)-1,3-benzenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.42 g/mol | CAS Common Chemistry |
| 304.415 g/mol | RDKit | |
| 304.408 g/mol | chempirical lib | |
| 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 |
| 63.4 Ų | RDKit | |
| LogP | 2.6988000000000003 | RDKit |
| 2.6988 | RDKit | |
| Molar Refractivity | 87.13020000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 304.12454888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 304.42 g/mol. Edit any field — others recompute live.
