3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline

C14H21FN2O2S — CID 106532922

IUPAC3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCN(CCS(C)(=O)=O)c1cc(F)cc(CNC2CC2)c1
InChIInChI=1S/C14H21FN2O2S/c1-17(5-6-20(2,18)19)14-8-11(7-12(15)9-14)10-16-13-3-4-13/h7-9,13,16H,3-6,10H2,1-2H3
InChIKeyKKCAISMXPJLSJZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.56
Rot. Bonds7

About 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline

3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline (PubChem CID 106532922) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline
PubChem CID106532922
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline
SMILESCN(CCS(C)(=O)=O)c1cc(F)cc(CNC2CC2)c1
InChIInChI=1S/C14H21FN2O2S/c1-17(5-6-20(2,18)19)14-8-11(7-12(15)9-14)10-16-13-3-4-13/h7-9,13,16H,3-6,10H2,1-2H3
InChIKeyKKCAISMXPJLSJZ-UHFFFAOYSA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(cyclopropylamino)methyl]-N-ethyl-5-fluoro-N-methylaniline
CID 106532184
3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 106532266
N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluoro-N-propylaniline
CID 106532212
3-[(cyclopropylamino)methyl]-5-fluoro-N,N-bis(2-methylpropyl)aniline
CID 106532492
N-butyl-3-[(cyclopropylamino)methyl]-N-ethyl-5-fluoroaniline
CID 106532103
5-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfonylethyl)pyridin-2-amine
CID 114926757
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 106722555
3-fluoro-N-methyl-5-(methylaminomethyl)-N-propylaniline
CID 106530783
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609
N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 68801078
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
CID 79849570
N-cyclopentyl-4-[(cyclopropylamino)methyl]-2,6-difluoro-N-methylaniline
CID 63052431

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The IUPAC name of 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline (CID 106532922) is 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline is CN(CCS(C)(=O)=O)c1cc(F)cc(CNC2CC2)c1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline?
The InChIKey is KKCAISMXPJLSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-17(5-6-20(2,18)19)14-8-11(7-12(15)9-14)10-16-13-3-4-13/h7-9,13,16H,3-6,10H2,1-2H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline?
3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline has a molecular weight of 300.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-5-fluoro-N-methyl-N-(2-methylsulfonylethyl)aniline is sourced from PubChem (CID 106532922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).