2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C14H23BrN2S — CID 112660582

IUPAC2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Br)ccc1C(C)N
InChIInChI=1S/C14H23BrN2S/c1-5-12(9-18-4)17(3)14-8-11(15)6-7-13(14)10(2)16/h6-8,10,12H,5,9,16H2,1-4H3
InChIKeyNFPIOUFZVHWIEF-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.05
Rot. Bonds6

About 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112660582) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112660582
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Br)ccc1C(C)N
InChIInChI=1S/C14H23BrN2S/c1-5-12(9-18-4)17(3)14-8-11(15)6-7-13(14)10(2)16/h6-8,10,12H,5,9,16H2,1-4H3
InChIKeyNFPIOUFZVHWIEF-UHFFFAOYSA-N
XLogP4.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
2-(1-aminoethyl)-5-bromo-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 82968396
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
2-(1-aminoethyl)-5-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 82968747
2-(1-aminoethyl)-5-bromo-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 82971346
2-[(1S)-1-aminopropyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103959110
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
2-(1-aminoethyl)-5-bromo-N-methyl-N-(2-methylphenyl)aniline
CID 82968647
2-(2-aminopropyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112666767
4-bromo-1-N-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 43570912
2-(1-aminoethyl)-5-bromo-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 82972205
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112660582) is 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1cc(Br)ccc1C(C)N.
What is the InChIKey of 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is NFPIOUFZVHWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-5-12(9-18-4)17(3)14-8-11(15)6-7-13(14)10(2)16/h6-8,10,12H,5,9,16H2,1-4H3.
What are the key properties of 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 331.32 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112660582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).