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5-(2-Ethyl-1-Piperidinyl)-2-(Methylsulfonyl)Benzenamine
CAS: 1220021-46-4 | C14H22N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1220021-46-4
Molecular Formula:
C14H22N2O2S
Molecular Mass:
282.41 g/mol
Names and Synonyms:
5-(2-Ethyl-1-Piperidinyl)-2-(Methylsulfonyl)Benzenamine
Benzenamine, 5-(2-ethyl-1-piperidinyl)-2-(methylsulfonyl)-
5-(2-Ethyl-1-piperidinyl)-2-(methylsulfonyl)benzenamine
Identifiers:
SMILES:
CCC1CCCCN1c1ccc(S(C)(=O)=O)c(N)c1
InChI:
InChI=1S/C14H22N2O2S/c1-3-11-6-4-5-9-16(11)12-7-8-14(13(15)10-12)19(2,17)18/h7-8,10-11H,3-6,9,15H2,1-2H3
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 | 282.41 g/mol | CAS Common Chemistry |
| 282.40900000000005 g/mol | RDKit | |
| 282.140198944 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N2CCCCC2CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2O2S/c1-3-11-6-4-5-9-16(11)12-7-8-14(13(15)10-12)19(2,17)18/h7-8,10-11H,3-6,9,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QISDNMCUWABZBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Ethyl-1-piperidinyl)-2-(methylsulfonyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| LogP | 2.4412000000000003 | RDKit |
| Molar Refractivity | 79.24020000000004 | RDKit |
