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Molecule
4-(Methylsulfonyl)-N1,N1-Dipropyl-1,3-Benzenediamine
CAS: 1220033-60-2 · C13H22N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220033-60-2
- Molecular Formula
- C13H22N2O2S
- Molecular Mass
- 270.40 g/mol
Identifiers
CAS Registry Number
1220033-60-2
SMILES
CCCN(CCC)c1ccc(S(C)(=O)=O)c(N)c1
InChI Key
NBSNYHNUKSSEDB-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(Methylsulfonyl)-N1,N1-Dipropyl-1,3-Benzenediamine Systematic Name
- 1,3-Benzenediamine, 4-(methylsulfonyl)-N1,N1-dipropyl- Synonym
- 4-(Methylsulfonyl)-N1,N1-dipropyl-1,3-benzenediamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.40 g/mol | CAS Common Chemistry |
| 270.39799999999997 g/mol | RDKit | |
| 270.398 g/mol | RDKit | |
| 270.391 g/mol | chempirical lib | |
| 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 |
| 63.4 Ų | RDKit | |
| LogP | 2.2987 | RDKit |
| Molar Refractivity | 76.75920000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 270.140198944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 270.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22N2O2S.
