2-bromo-3-(2-propylsulfonylethoxy)aniline

C11H16BrNO3S — CID 106721733

IUPAC2-bromo-3-(2-propylsulfonylethoxy)aniline
SMILESCCCS(=O)(=O)CCOc1cccc(N)c1Br
InChIInChI=1S/C11H16BrNO3S/c1-2-7-17(14,15)8-6-16-10-5-3-4-9(13)11(10)12/h3-5H,2,6-8,13H2,1H3
InChIKeyPAOJDFZSYZOKGL-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.23
Rot. Bonds6

About 2-bromo-3-(2-propylsulfonylethoxy)aniline

2-bromo-3-(2-propylsulfonylethoxy)aniline (PubChem CID 106721733) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-3-(2-propylsulfonylethoxy)aniline.

Molecular Properties

Compound Name2-bromo-3-(2-propylsulfonylethoxy)aniline
PubChem CID106721733
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name2-bromo-3-(2-propylsulfonylethoxy)aniline
SMILESCCCS(=O)(=O)CCOc1cccc(N)c1Br
InChIInChI=1S/C11H16BrNO3S/c1-2-7-17(14,15)8-6-16-10-5-3-4-9(13)11(10)12/h3-5H,2,6-8,13H2,1H3
InChIKeyPAOJDFZSYZOKGL-UHFFFAOYSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-3-(2-propylsulfonylethoxy)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

1-(2-propylsulfonylethoxy)naphthalene
CID 106732634
2-(2-propylsulfonylethoxy)phenol
CID 106726690
1-ethyl-2-(2-propylsulfonylethoxy)benzene
CID 106732626
1-propan-2-yl-2-(2-propylsulfonylethoxy)benzene
CID 106732629
1-[2-(2-propylsulfonylethoxy)phenyl]propan-1-amine
CID 106721929
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
5-bromo-2-(2-propylsulfonylethoxy)benzenesulfonamide
CID 106726866
4-N,4-N-dimethyl-2-(2-propylsulfonylethoxy)benzene-1,4-diamine
CID 106721717
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
1-[5-bromo-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728351
[5-fluoro-2-(2-propylsulfonylethoxy)phenyl]methanamine
CID 107694959
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2-propylsulfonylethoxy)aniline?
The IUPAC name of 2-bromo-3-(2-propylsulfonylethoxy)aniline (CID 106721733) is 2-bromo-3-(2-propylsulfonylethoxy)aniline.
What is the SMILES notation for 2-bromo-3-(2-propylsulfonylethoxy)aniline?
The canonical SMILES for 2-bromo-3-(2-propylsulfonylethoxy)aniline is CCCS(=O)(=O)CCOc1cccc(N)c1Br.
What is the InChIKey of 2-bromo-3-(2-propylsulfonylethoxy)aniline?
The InChIKey is PAOJDFZSYZOKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-2-7-17(14,15)8-6-16-10-5-3-4-9(13)11(10)12/h3-5H,2,6-8,13H2,1H3.
What are the key properties of 2-bromo-3-(2-propylsulfonylethoxy)aniline?
2-bromo-3-(2-propylsulfonylethoxy)aniline has a molecular weight of 322.22 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2-propylsulfonylethoxy)aniline is sourced from PubChem (CID 106721733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).