1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone

C14H20BrNOS — CID 112660451

IUPAC1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
SMILESCCC(CSC)N(C)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H20BrNOS/c1-5-12(9-18-4)16(3)14-8-11(15)6-7-13(14)10(2)17/h6-8,12H,5,9H2,1-4H3
InChIKeyHYJGEIBZMBNRHI-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.23
Rot. Bonds6

About 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone

1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone (PubChem CID 112660451) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
PubChem CID112660451
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
SMILESCCC(CSC)N(C)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C14H20BrNOS/c1-5-12(9-18-4)16(3)14-8-11(15)6-7-13(14)10(2)17/h6-8,12H,5,9H2,1-4H3
InChIKeyHYJGEIBZMBNRHI-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[methyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660582
1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanone
CID 82967655
1-[4-bromo-2-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanone
CID 82956139
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
1-(4-bromo-2-ethylsulfanylphenyl)ethanone
CID 82972458
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663509
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone (CID 112660451) is 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone is CCC(CSC)N(C)c1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone?
The InChIKey is HYJGEIBZMBNRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-5-12(9-18-4)16(3)14-8-11(15)6-7-13(14)10(2)17/h6-8,12H,5,9H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone?
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone has a molecular weight of 330.29 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 112660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).