2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline

C14H23FN2S — CID 112660633

IUPAC2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCNC(C)c1ccc(N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C14H23FN2S/c1-10(9-18-5)17(4)14-7-6-12(8-13(14)15)11(2)16-3/h6-8,10-11,16H,9H2,1-5H3
InChIKeyOEHCAWGXQNVTGF-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.29
Rot. Bonds6

About 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline

2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 112660633) has the molecular formula C14H23FN2S and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID112660633
Molecular FormulaC14H23FN2S
Molecular Weight270.42 g/mol
Exact Mass270.16
IUPAC Name2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCNC(C)c1ccc(N(C)C(C)CSC)c(F)c1
InChIInChI=1S/C14H23FN2S/c1-10(9-18-5)17(4)14-7-6-12(8-13(14)15)11(2)16-3/h6-8,10-11,16H,9H2,1-5H3
InChIKeyOEHCAWGXQNVTGF-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.29
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

2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-propan-2-ylaniline
CID 43284213
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
1-[N-ethyl-2-fluoro-4-[1-(methylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79387948
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylcyclopropyl)methyl]aniline
CID 63864988
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 61411745
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660621
N-[(2-chlorophenyl)methyl]-2-fluoro-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 61417200
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 55223220
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935421

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline (CID 112660633) is 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline is CNC(C)c1ccc(N(C)C(C)CSC)c(F)c1.
What is the InChIKey of 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is OEHCAWGXQNVTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2S/c1-10(9-18-5)17(4)14-7-6-12(8-13(14)15)11(2)16-3/h6-8,10-11,16H,9H2,1-5H3.
What are the key properties of 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline?
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 270.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 112660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).