3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline

C13H21NO3S — CID 106723469

IUPAC3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCCOc1cccc(NCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-17-13-7-5-6-12(10-13)14-8-9-18(15,16)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyOZOKQCGNAAIOKK-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.32
Rot. Bonds7

About 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline

3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline (PubChem CID 106723469) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline.

Molecular Properties

Compound Name3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
PubChem CID106723469
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
SMILESCCOc1cccc(NCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO3S/c1-4-17-13-7-5-6-12(10-13)14-8-9-18(15,16)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyOZOKQCGNAAIOKK-UHFFFAOYSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106722923
3-ethoxy-N-propylaniline
CID 54800867
N'-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
CID 54808363
N'-(3-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808097
N'-tert-butyl-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54807112
N'-(3,5-dimethylphenyl)-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54807611
3-ethoxy-N-(2-phenylethyl)aniline
CID 13391245
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
4-ethyl-3-methyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 114250217
N'-(3,4-dichlorophenyl)-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54805983
N-tert-butyl-3-ethoxyaniline
CID 58745523
N'-(3-ethoxyphenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808068

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The IUPAC name of 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline (CID 106723469) is 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline.
What is the SMILES notation for 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The canonical SMILES for 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline is CCOc1cccc(NCCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
The InChIKey is OZOKQCGNAAIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-17-13-7-5-6-12(10-13)14-8-9-18(15,16)11(2)3/h5-7,10-11,14H,4,8-9H2,1-3H3.
What are the key properties of 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline?
3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline is sourced from PubChem (CID 106723469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).