2-(3-butylsulfonylpropoxy)aniline

C13H21NO3S — CID 43615873

IUPAC2-(3-butylsulfonylpropoxy)aniline
SMILESCCCCS(=O)(=O)CCCOc1ccccc1N
InChIInChI=1S/C13H21NO3S/c1-2-3-10-18(15,16)11-6-9-17-13-8-5-4-7-12(13)14/h4-5,7-8H,2-3,6,9-11,14H2,1H3
InChIKeyRFIXCROACJQPKZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.25
Rot. Bonds8

About 2-(3-butylsulfonylpropoxy)aniline

2-(3-butylsulfonylpropoxy)aniline (PubChem CID 43615873) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(3-butylsulfonylpropoxy)aniline.

Molecular Properties

Compound Name2-(3-butylsulfonylpropoxy)aniline
PubChem CID43615873
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(3-butylsulfonylpropoxy)aniline
SMILESCCCCS(=O)(=O)CCCOc1ccccc1N
InChIInChI=1S/C13H21NO3S/c1-2-3-10-18(15,16)11-6-9-17-13-8-5-4-7-12(13)14/h4-5,7-8H,2-3,6,9-11,14H2,1H3
InChIKeyRFIXCROACJQPKZ-UHFFFAOYSA-N
XLogP2.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.25
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'}

Analyze 2-(3-butylsulfonylpropoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octoxyaniline
CID 14747235
4-(2-aminophenoxy)butane-1-sulfonic acid
CID 18954137
2-(2-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039767
5-bromo-2-(3-ethylsulfonylpropoxy)aniline
CID 65431079
ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
CID 43618414
2-[3-[methyl(pentyl)amino]propoxy]aniline
CID 43294418
2-bromo-3-(2-propylsulfonylethoxy)aniline
CID 106721733
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
4-methylaniline;2-tetradecoxyaniline
CID 158200068
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
2-(2-propylsulfonylethoxy)phenol
CID 106726690
1-ethyl-2-(2-propylsulfonylethoxy)benzene
CID 106732626

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfonylpropoxy)aniline?
The IUPAC name of 2-(3-butylsulfonylpropoxy)aniline (CID 43615873) is 2-(3-butylsulfonylpropoxy)aniline.
What is the SMILES notation for 2-(3-butylsulfonylpropoxy)aniline?
The canonical SMILES for 2-(3-butylsulfonylpropoxy)aniline is CCCCS(=O)(=O)CCCOc1ccccc1N.
What is the InChIKey of 2-(3-butylsulfonylpropoxy)aniline?
The InChIKey is RFIXCROACJQPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-3-10-18(15,16)11-6-9-17-13-8-5-4-7-12(13)14/h4-5,7-8H,2-3,6,9-11,14H2,1H3.
What are the key properties of 2-(3-butylsulfonylpropoxy)aniline?
2-(3-butylsulfonylpropoxy)aniline has a molecular weight of 271.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfonylpropoxy)aniline is sourced from PubChem (CID 43615873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).