2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C13H21FN2S — CID 103955080

IUPAC2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H21FN2S/c1-9(8-17-4)16(3)13-6-5-11(14)7-12(13)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m1/s1
InChIKeyVVBIVJSDNNMCDN-QVDQXJPCSA-N
MW256.39 g/mol
LogP3.03
Rot. Bonds5

About 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 103955080) has the molecular formula C13H21FN2S and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID103955080
Molecular FormulaC13H21FN2S
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC Name2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCSCC(C)N(C)c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H21FN2S/c1-9(8-17-4)16(3)13-6-5-11(14)7-12(13)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m1/s1
InChIKeyVVBIVJSDNNMCDN-QVDQXJPCSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660564
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660621
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570188
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112660506
2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955086
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
2-(1-aminoethyl)-4-fluoro-N,N-dimethylaniline
CID 43188896
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112666798
2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
2-(1-aminoethyl)-N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methylaniline
CID 62978142

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 103955080) is 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is CSCC(C)N(C)c1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is VVBIVJSDNNMCDN-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H21FN2S/c1-9(8-17-4)16(3)13-6-5-11(14)7-12(13)10(2)15/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m1/s1.
What are the key properties of 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 256.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 103955080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).