3-bromo-5-(3-methylbutylsulfinylmethyl)aniline

C12H18BrNOS — CID 107753873

IUPAC3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
SMILESCC(C)CCS(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-9(2)3-4-16(15)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyGKPVJRWZIZZGDT-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.33
Rot. Bonds5

About 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline

3-bromo-5-(3-methylbutylsulfinylmethyl)aniline (PubChem CID 107753873) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
PubChem CID107753873
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
SMILESCC(C)CCS(=O)Cc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNOS/c1-9(2)3-4-16(15)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyGKPVJRWZIZZGDT-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753943
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
3-bromo-5-(3-methylbutylsulfonylmethyl)aniline
CID 107751717
3-[[bis(3-methylbutyl)amino]methyl]-5-bromoaniline
CID 107869315
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 103351423
3-bromo-5-(thiophen-2-ylsulfinylmethyl)aniline
CID 103351398
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
3-bromo-5-(oxan-4-ylsulfinylmethyl)aniline
CID 103351420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline?
The IUPAC name of 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline (CID 107753873) is 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline is CC(C)CCS(=O)Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline?
The InChIKey is GKPVJRWZIZZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9(2)3-4-16(15)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline?
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline has a molecular weight of 304.25 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methylbutylsulfinylmethyl)aniline is sourced from PubChem (CID 107753873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).