4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline

C15H21F3N2S — CID 115986246

IUPAC4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
SMILESCSCCN(C)c1ccc(CNC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2S/c1-20(7-8-21-2)13-6-3-11(10-19-12-4-5-12)14(9-13)15(16,17)18/h3,6,9,12,19H,4-5,7-8,10H2,1-2H3
InChIKeyJIVFPRKKVLNHRY-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.76
Rot. Bonds7

About 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline

4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline (PubChem CID 115986246) has the molecular formula C15H21F3N2S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
PubChem CID115986246
Molecular FormulaC15H21F3N2S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline
SMILESCSCCN(C)c1ccc(CNC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2S/c1-20(7-8-21-2)13-6-3-11(10-19-12-4-5-12)14(9-13)15(16,17)18/h3,6,9,12,19H,4-5,7-8,10H2,1-2H3
InChIKeyJIVFPRKKVLNHRY-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.76
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-[(cyclopropylamino)methyl]-6-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 114068816
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethylaniline
CID 62136200
3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline
CID 114064733
5-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)pyridin-2-amine
CID 112662259
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
CID 114064593
4-(aminomethyl)-N-methyl-N-(2-propan-2-yloxyethyl)-3-(trifluoromethyl)aniline
CID 81053579
2-[4-[(cyclopropylamino)methyl]-3-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481489
N-cyclopropyl-N'-(3,4-difluorophenyl)-N'-methylethane-1,2-diamine
CID 115206849
4-[(cyclopropylamino)methyl]-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 62129967

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline (CID 115986246) is 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline is CSCCN(C)c1ccc(CNC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline?
The InChIKey is JIVFPRKKVLNHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S/c1-20(7-8-21-2)13-6-3-11(10-19-12-4-5-12)14(9-13)15(16,17)18/h3,6,9,12,19H,4-5,7-8,10H2,1-2H3.
What are the key properties of 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline?
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline has a molecular weight of 318.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 115986246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).