4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline

C11H17BrN2OS — CID 114526931

IUPAC4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
SMILESCN(C)CCCS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2OS/c1-14(2)6-3-7-16(15)11-8-9(12)4-5-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyUJIXFKFWHDMBEK-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline

4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline (PubChem CID 114526931) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
PubChem CID114526931
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
SMILESCN(C)CCCS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H17BrN2OS/c1-14(2)6-3-7-16(15)11-8-9(12)4-5-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3
InChIKeyUJIXFKFWHDMBEK-UHFFFAOYSA-N
XLogP2.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline?
The IUPAC name of 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline (CID 114526931) is 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline?
The canonical SMILES for 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline is CN(C)CCCS(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline?
The InChIKey is UJIXFKFWHDMBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-14(2)6-3-7-16(15)11-8-9(12)4-5-10(11)13/h4-5,8H,3,6-7,13H2,1-2H3.
What are the key properties of 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline?
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline has a molecular weight of 305.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline is sourced from PubChem (CID 114526931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).