4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C13H20F2N2S — CID 112657232

IUPAC4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1c(F)cc(CN)cc1F
InChIInChI=1S/C13H20F2N2S/c1-4-10(8-18-3)17(2)13-11(14)5-9(7-16)6-12(13)15/h5-6,10H,4,7-8,16H2,1-3H3
InChIKeySXGTVAFIAKZPKA-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.00
Rot. Bonds6

About 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112657232) has the molecular formula C13H20F2N2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112657232
Molecular FormulaC13H20F2N2S
Molecular Weight274.38 g/mol
Exact Mass274.13
IUPAC Name4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1c(F)cc(CN)cc1F
InChIInChI=1S/C13H20F2N2S/c1-4-10(8-18-3)17(2)13-11(14)5-9(7-16)6-12(13)15/h5-6,10H,4,7-8,16H2,1-3H3
InChIKeySXGTVAFIAKZPKA-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986265
4-(aminomethyl)-6-ethyl-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 113381450
4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115988051
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
[3,5-difluoro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]methanol
CID 112661796
2-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 112657230
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112662347
5-chloro-3-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 112551382
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 112656941
(3,5-difluoro-4-methylsulfanylphenyl)methanamine
CID 63814041
N-[[4-(aminomethyl)furan-2-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112665740
4-(aminomethyl)-6-ethyl-N-methyl-N-pentan-3-ylpyridin-2-amine
CID 113381360

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112657232) is 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1c(F)cc(CN)cc1F.
What is the InChIKey of 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is SXGTVAFIAKZPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2S/c1-4-10(8-18-3)17(2)13-11(14)5-9(7-16)6-12(13)15/h5-6,10H,4,7-8,16H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 274.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112657232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).