2-[2-(3-methylbutylsulfonyl)ethyl]aniline

C13H21NO2S — CID 107751691

IUPAC2-[2-(3-methylbutylsulfonyl)ethyl]aniline
SMILESCC(C)CCS(=O)(=O)CCc1ccccc1N
InChIInChI=1S/C13H21NO2S/c1-11(2)7-9-17(15,16)10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10,14H2,1-2H3
InChIKeyCDZKIIWYSWUCRY-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-(3-methylbutylsulfonyl)ethyl]aniline

2-[2-(3-methylbutylsulfonyl)ethyl]aniline (PubChem CID 107751691) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[2-(3-methylbutylsulfonyl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(3-methylbutylsulfonyl)ethyl]aniline
PubChem CID107751691
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[2-(3-methylbutylsulfonyl)ethyl]aniline
SMILESCC(C)CCS(=O)(=O)CCc1ccccc1N
InChIInChI=1S/C13H21NO2S/c1-11(2)7-9-17(15,16)10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10,14H2,1-2H3
InChIKeyCDZKIIWYSWUCRY-UHFFFAOYSA-N
XLogP2.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;2-(3-methylbutyl)aniline
CID 143042088
2-(2-butan-2-ylsulfonylethyl)aniline
CID 62496097
2-(2-benzylsulfonylethyl)aniline
CID 62496096
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
2-[2-[bis(2-methylpropyl)amino]ethyl]aniline
CID 62495732
2-[3-[bis(3-methylbutyl)amino]propyl]aniline
CID 107870230
2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 63660631
2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
CID 63659056
2-ethylaniline;sulfuric acid
CID 67820112
3-(2-aminophenyl)-N-methyl-N-(2-methylpropyl)propanamide
CID 43309262
2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
CID 62495421

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The IUPAC name of 2-[2-(3-methylbutylsulfonyl)ethyl]aniline (CID 107751691) is 2-[2-(3-methylbutylsulfonyl)ethyl]aniline.
What is the SMILES notation for 2-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The canonical SMILES for 2-[2-(3-methylbutylsulfonyl)ethyl]aniline is CC(C)CCS(=O)(=O)CCc1ccccc1N.
What is the InChIKey of 2-[2-(3-methylbutylsulfonyl)ethyl]aniline?
The InChIKey is CDZKIIWYSWUCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11(2)7-9-17(15,16)10-8-12-5-3-4-6-13(12)14/h3-6,11H,7-10,14H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutylsulfonyl)ethyl]aniline?
2-[2-(3-methylbutylsulfonyl)ethyl]aniline has a molecular weight of 255.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutylsulfonyl)ethyl]aniline is sourced from PubChem (CID 107751691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).