5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline

C14H21BrN2O2S — CID 81185212

IUPAC5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
SMILESCC(C)N1CCOC(CS(=O)c2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2O2S/c1-10(2)17-5-6-19-12(8-17)9-20(18)14-4-3-11(15)7-13(14)16/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3
InChIKeyXOCITIGPYVBEKB-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.25
Rot. Bonds4

About 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline

5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline (PubChem CID 81185212) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
PubChem CID81185212
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
SMILESCC(C)N1CCOC(CS(=O)c2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2O2S/c1-10(2)17-5-6-19-12(8-17)9-20(18)14-4-3-11(15)7-13(14)16/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3
InChIKeyXOCITIGPYVBEKB-UHFFFAOYSA-N
XLogP2.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline
CID 81182878
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
CID 102902925
3-bromo-5-[(4-propan-2-ylmorpholin-2-yl)methoxy]aniline
CID 103588191
N-[(4-bromophenyl)methyl]-1-(4-propan-2-ylmorpholin-2-yl)methanamine
CID 64535311
5-amino-1-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrimidine-2,4-dione
CID 64535130
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 64532962
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81191559
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
2-methyl-3-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]propan-1-amine
CID 81200983
3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
CID 81191521
2-chloro-4-[(4-propan-2-ylmorpholin-2-yl)methylsulfonyl]aniline
CID 81202020

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline?
The IUPAC name of 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline (CID 81185212) is 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline is CC(C)N1CCOC(CS(=O)c2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline?
The InChIKey is XOCITIGPYVBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-10(2)17-5-6-19-12(8-17)9-20(18)14-4-3-11(15)7-13(14)16/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3.
What are the key properties of 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline?
5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline has a molecular weight of 361.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-propan-2-ylmorpholin-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81185212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).