2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline

C12H19FN2S — CID 112660506

IUPAC2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(F)cc1C(C)N
InChIInChI=1S/C12H19FN2S/c1-9(14)11-8-10(13)4-5-12(11)15(2)6-7-16-3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyDHRQWQZLFAHJSH-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.64
Rot. Bonds5

About 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline

2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 112660506) has the molecular formula C12H19FN2S and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
PubChem CID112660506
Molecular FormulaC12H19FN2S
Molecular Weight242.36 g/mol
Exact Mass242.13
IUPAC Name2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(F)cc1C(C)N
InChIInChI=1S/C12H19FN2S/c1-9(14)11-8-10(13)4-5-12(11)15(2)6-7-16-3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyDHRQWQZLFAHJSH-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955080
2-(1-aminoethyl)-4-fluoro-N-[(4-fluorophenyl)methyl]-N-methylaniline
CID 61412975
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
2-[(1S)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 29036392
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 29036390
2-[(1S)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870073
2-[(1R)-1-aminoethyl]-4-fluoro-N,N-bis(3-methylbutyl)aniline
CID 107870060
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570188
2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 78935127

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline (CID 112660506) is 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline is CSCCN(C)c1ccc(F)cc1C(C)N.
What is the InChIKey of 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is DHRQWQZLFAHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2S/c1-9(14)11-8-10(13)4-5-12(11)15(2)6-7-16-3/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline?
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 242.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112660506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).