4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline

C14H23NO3S — CID 107751673

IUPAC4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
SMILESCCOc1ccc(N)cc1CS(=O)(=O)CCC(C)C
InChIInChI=1S/C14H23NO3S/c1-4-18-14-6-5-13(15)9-12(14)10-19(16,17)8-7-11(2)3/h5-6,9,11H,4,7-8,10,15H2,1-3H3
InChIKeyKPARWAWWTURWJH-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.63
Rot. Bonds7

About 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline

4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline (PubChem CID 107751673) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
PubChem CID107751673
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
SMILESCCOc1ccc(N)cc1CS(=O)(=O)CCC(C)C
InChIInChI=1S/C14H23NO3S/c1-4-18-14-6-5-13(15)9-12(14)10-19(16,17)8-7-11(2)3/h5-6,9,11H,4,7-8,10,15H2,1-3H3
InChIKeyKPARWAWWTURWJH-UHFFFAOYSA-N
XLogP2.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butan-2-ylsulfonylmethyl)-4-ethoxyaniline
CID 43382318
5-amino-2-ethoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428651
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
CID 107758628
3-ethyl-4-(2-methylpropoxy)aniline
CID 146676297
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
1-(2-ethoxyphenyl)-2-(3-methylbutylsulfonyl)ethanamine
CID 107760214
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194014
5-amino-2-ethoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 43662989

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline (CID 107751673) is 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline is CCOc1ccc(N)cc1CS(=O)(=O)CCC(C)C.
What is the InChIKey of 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline?
The InChIKey is KPARWAWWTURWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-18-14-6-5-13(15)9-12(14)10-19(16,17)8-7-11(2)3/h5-6,9,11H,4,7-8,10,15H2,1-3H3.
What are the key properties of 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline?
4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline has a molecular weight of 285.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline is sourced from PubChem (CID 107751673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).