4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline

C16H18BrNS — CID 63448979

IUPAC4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C16H18BrNS/c1-11-8-14(17)9-12(2)16(11)18-10-13-4-6-15(19-3)7-5-13/h4-9,18H,10H2,1-3H3
InChIKeyOWHKCZOIQZTCJY-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.40
Rot. Bonds4

About 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline

4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 63448979) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID63448979
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCSc1ccc(CNc2c(C)cc(Br)cc2C)cc1
InChIInChI=1S/C16H18BrNS/c1-11-8-14(17)9-12(2)16(11)18-10-13-4-6-15(19-3)7-5-13/h4-9,18H,10H2,1-3H3
InChIKeyOWHKCZOIQZTCJY-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(4-ethylphenyl)methyl]-2,6-dimethylaniline
CID 63449116
4-bromo-2,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 63449383
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 66472574
2,6-difluoro-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82815913
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295
4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol
CID 63449025
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 43332367
4-bromo-2,6-dimethyl-N-(thiophen-3-ylmethyl)aniline
CID 43646117
3-bromo-N-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 65491586
2,5-difluoro-4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 103584823
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
CID 63448939
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 107797419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 63448979) is 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline is CSc1ccc(CNc2c(C)cc(Br)cc2C)cc1.
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is OWHKCZOIQZTCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11-8-14(17)9-12(2)16(11)18-10-13-4-6-15(19-3)7-5-13/h4-9,18H,10H2,1-3H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 336.30 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 63448979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).