3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline

C13H21FN2S — CID 112657608

IUPAC3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
SMILESCCC(CSC)N(C)Cc1c(N)cccc1F
InChIInChI=1S/C13H21FN2S/c1-4-10(9-17-3)16(2)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyUMNOPFDJFYEPKJ-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.98
Rot. Bonds6

About 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline

3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline (PubChem CID 112657608) has the molecular formula C13H21FN2S and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
PubChem CID112657608
Molecular FormulaC13H21FN2S
Molecular Weight256.39 g/mol
Exact Mass256.14
IUPAC Name3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
SMILESCCC(CSC)N(C)Cc1c(N)cccc1F
InChIInChI=1S/C13H21FN2S/c1-4-10(9-17-3)16(2)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyUMNOPFDJFYEPKJ-UHFFFAOYSA-N
XLogP2.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[[methyl(3-methylbutan-2-yl)amino]methyl]aniline
CID 63330927
3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
CID 63330722
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
N-[[2-(2-aminoethyl)phenyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112661017
3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657683
2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
CID 63330668
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112661035
azane;2-ethyl-3-fluoroaniline
CID 68647628
N'-[(2-amino-6-fluorophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63331189
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 115987779
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
2-fluoro-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112551369

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline (CID 112657608) is 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline is CCC(CSC)N(C)Cc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The InChIKey is UMNOPFDJFYEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2S/c1-4-10(9-17-3)16(2)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline has a molecular weight of 256.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 112657608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).