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

C11H15BrN2S — CID 82840688

IUPAC3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCN2)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyWXQFDVDACHQDRV-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.88
Rot. Bonds3

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

3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline (PubChem CID 82840688) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
PubChem CID82840688
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCCN2)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyWXQFDVDACHQDRV-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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

3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820443
4-chloro-3-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820415
(2R)-2-[(2,4-dimethylphenyl)sulfanylmethyl]pyrrolidine
CID 102820293
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline
CID 114224160
(2R)-2-[(2-methylfuran-3-yl)sulfanylmethyl]pyrrolidine
CID 107781606
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
2-bromo-6-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyridine
CID 97178233
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
2-[(2-methylfuran-3-yl)sulfanylmethyl]piperidine
CID 107781623

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline (CID 82840688) is 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCCN2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline?
The InChIKey is WXQFDVDACHQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h3-4,6,9,14H,1-2,5,7,13H2.
What are the key properties of 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline?
3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline has a molecular weight of 287.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 82840688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).