4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline

C11H15BrN2S — CID 79533924

IUPAC4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCNC1
InChIInChI=1S/C11H15BrN2S/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyVSQAJCGBEPDZCP-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.73
Rot. Bonds3

About 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline

4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline (PubChem CID 79533924) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline
PubChem CID79533924
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCNC1
InChIInChI=1S/C11H15BrN2S/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyVSQAJCGBEPDZCP-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline
CID 130531043
3-[(2,5-difluorophenyl)sulfanylmethyl]pyrrolidine
CID 62372661
3-[(2,5-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 62370924
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
3-[(2-chlorophenyl)sulfanylmethyl]pyrrolidine
CID 62370752
4-bromo-2-(2-piperidin-2-ylethylsulfanyl)aniline
CID 79533405
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79532990
5-bromo-2-pyrrolidin-3-ylaniline
CID 117103702
(2-amino-5-bromophenyl)sulfanylmethyl-trifluoroboranuide
CID 79532884
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
2-[4-bromo-2-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 63820383
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline (CID 79533924) is 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline is Nc1ccc(Br)cc1SCC1CCNC1.
What is the InChIKey of 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline?
The InChIKey is VSQAJCGBEPDZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-9-1-2-10(13)11(5-9)15-7-8-3-4-14-6-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline?
4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline has a molecular weight of 287.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyrrolidin-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79533924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).