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

C13H19ClN2OS — CID 81207679

IUPAC4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)CCCN2CCCC2)c1
InChIInChI=1S/C13H19ClN2OS/c14-12-5-4-11(15)10-13(12)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyWRNWEMYDDZHXMR-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.52
Rot. Bonds5

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

4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (PubChem CID 81207679) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
PubChem CID81207679
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)CCCN2CCCC2)c1
InChIInChI=1S/C13H19ClN2OS/c14-12-5-4-11(15)10-13(12)18(17)9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyWRNWEMYDDZHXMR-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The IUPAC name of 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline (CID 81207679) is 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline.
What is the SMILES notation for 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The canonical SMILES for 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is Nc1ccc(Cl)c(S(=O)CCCN2CCCC2)c1.
What is the InChIKey of 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
The InChIKey is WRNWEMYDDZHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c14-12-5-4-11(15)10-13(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 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline?
4-chloro-3-(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 4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline is sourced from PubChem (CID 81207679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).