4-(2-butoxyethylsulfonyl)-3-methylaniline

C13H21NO3S — CID 81192649

IUPAC4-(2-butoxyethylsulfonyl)-3-methylaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyNTLUXJWTAPGODA-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.17
Rot. Bonds7

About 4-(2-butoxyethylsulfonyl)-3-methylaniline

4-(2-butoxyethylsulfonyl)-3-methylaniline (PubChem CID 81192649) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(2-butoxyethylsulfonyl)-3-methylaniline.

Molecular Properties

Compound Name4-(2-butoxyethylsulfonyl)-3-methylaniline
PubChem CID81192649
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-(2-butoxyethylsulfonyl)-3-methylaniline
SMILESCCCCOCCS(=O)(=O)c1ccc(N)cc1C
InChIInChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyNTLUXJWTAPGODA-UHFFFAOYSA-N
XLogP2.17
TPSA69.39 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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
2-(2-butoxyethylsulfonyl)-5-methylaniline
CID 81191854
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
2-(2-butoxyethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81175071
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
4-amino-N,N-dibutyl-2-methylbenzenesulfonamide
CID 43258806
4-(2-butoxyethylsulfonyl)-2-fluoroaniline
CID 81187538

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylsulfonyl)-3-methylaniline?
The IUPAC name of 4-(2-butoxyethylsulfonyl)-3-methylaniline (CID 81192649) is 4-(2-butoxyethylsulfonyl)-3-methylaniline.
What is the SMILES notation for 4-(2-butoxyethylsulfonyl)-3-methylaniline?
The canonical SMILES for 4-(2-butoxyethylsulfonyl)-3-methylaniline is CCCCOCCS(=O)(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-(2-butoxyethylsulfonyl)-3-methylaniline?
The InChIKey is NTLUXJWTAPGODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-4-7-17-8-9-18(15,16)13-6-5-12(14)10-11(13)2/h5-6,10H,3-4,7-9,14H2,1-2H3.
What are the key properties of 4-(2-butoxyethylsulfonyl)-3-methylaniline?
4-(2-butoxyethylsulfonyl)-3-methylaniline has a molecular weight of 271.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylsulfonyl)-3-methylaniline is sourced from PubChem (CID 81192649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).