3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline

C13H19ClN2OS — CID 81182618

IUPAC3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c14-12-10-11(15)4-5-13(12)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyLFSXEBPPHXBACR-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.52
Rot. Bonds5

About 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline

3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (PubChem CID 81182618) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
PubChem CID81182618
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCN2CCCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2OS/c14-12-10-11(15)4-5-13(12)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyLFSXEBPPHXBACR-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81207679
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458
5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81192189
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015336

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (CID 81182618) is 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is Nc1ccc(S(=O)CCCN2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The InChIKey is LFSXEBPPHXBACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c14-12-10-11(15)4-5-13(12)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2.
What are the key properties of 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline has a molecular weight of 286.83 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is sourced from PubChem (CID 81182618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).