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

C15H24F2N2S — CID 115986265

IUPAC4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCNCc1cc(F)c(N(C)C(CC)CSC)c(F)c1
InChIInChI=1S/C15H24F2N2S/c1-5-12(10-20-4)19(3)15-13(16)7-11(8-14(15)17)9-18-6-2/h7-8,12,18H,5-6,9-10H2,1-4H3
InChIKeySCUOWPJUITUYLV-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.65
Rot. Bonds8

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

4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 115986265) has the molecular formula C15H24F2N2S and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID115986265
Molecular FormulaC15H24F2N2S
Molecular Weight302.43 g/mol
Exact Mass302.16
IUPAC Name4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCNCc1cc(F)c(N(C)C(CC)CSC)c(F)c1
InChIInChI=1S/C15H24F2N2S/c1-5-12(10-20-4)19(3)15-13(16)7-11(8-14(15)17)9-18-6-2/h7-8,12,18H,5-6,9-10H2,1-4H3
InChIKeySCUOWPJUITUYLV-UHFFFAOYSA-N
XLogP3.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112662347
N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
[3,5-difluoro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]methanol
CID 112661796
5-(ethylaminomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 112665343
2,6-difluoro-N-methyl-N-(2-methylsulfanylethyl)-4-(propylaminomethyl)aniline
CID 112662211
4-(2-aminobutyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 115988051
4-(ethylaminomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
CID 63553234
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 115987705
4-(ethylaminomethyl)-2,6-difluoro-N-(3-fluorophenyl)-N-methylaniline
CID 63075774
5-chloro-3-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 112551382
2-[N-(2,2-difluoroethyl)-4-(ethylaminomethyl)-2,6-difluoroanilino]ethanol
CID 107481434

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 115986265) is 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCNCc1cc(F)c(N(C)C(CC)CSC)c(F)c1.
What is the InChIKey of 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is SCUOWPJUITUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2S/c1-5-12(10-20-4)19(3)15-13(16)7-11(8-14(15)17)9-18-6-2/h7-8,12,18H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 302.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 115986265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).