4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C15H24F2N2S — CID 115988051

IUPAC4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCCC(N)Cc1cc(F)c(N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C15H24F2N2S/c1-5-12(18)6-11-7-13(16)15(14(17)8-11)19(3)10(2)9-20-4/h7-8,10,12H,5-6,9,18H2,1-4H3
InChIKeyHQQBZKFXSHQIOJ-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.43
Rot. Bonds7

About 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 115988051) has the molecular formula C15H24F2N2S and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID115988051
Molecular FormulaC15H24F2N2S
Molecular Weight302.43 g/mol
Exact Mass302.16
IUPAC Name4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCCC(N)Cc1cc(F)c(N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C15H24F2N2S/c1-5-12(18)6-11-7-13(16)15(14(17)8-11)19(3)10(2)9-20-4/h7-8,10,12H,5-6,9,18H2,1-4H3
InChIKeyHQQBZKFXSHQIOJ-UHFFFAOYSA-N
XLogP3.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-propan-2-ylaniline
CID 63787264
[3,5-difluoro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]methanol
CID 112661796
4-(2-aminobutyl)-N-ethyl-2,6-difluoro-N-(2-methylbutyl)aniline
CID 79479930
4-(aminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657232
1-(4-butan-2-yloxy-3,5-difluorophenyl)butan-2-amine
CID 79887538
1-[3,5-difluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]butan-2-amine
CID 106927064
4-(2-aminobutyl)-2-fluoro-6-methoxyphenol;hydrochloride
CID 170889186
4-(2-aminobutyl)-N-butyl-N-cyclopropyl-2,6-difluoroaniline
CID 63817015
4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986265
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
4-(2-aminobutyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylaniline
CID 63787146
1-[4-(2-ethoxyethoxy)-3,5-difluorophenyl]butan-2-amine
CID 79887772

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 115988051) is 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is CCC(N)Cc1cc(F)c(N(C)C(C)CSC)c(F)c1.
What is the InChIKey of 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is HQQBZKFXSHQIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2S/c1-5-12(18)6-11-7-13(16)15(14(17)8-11)19(3)10(2)9-20-4/h7-8,10,12H,5-6,9,18H2,1-4H3.
What are the key properties of 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 302.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 115988051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).