2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline

C24H31F3N2O — CID 168905512

IUPAC2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1CC
InChIInChI=1S/C24H31F3N2O/c1-7-16(3)15-29(6)23-17(4)22(13-19(14-28-5)21(23)8-2)18-9-11-20(12-10-18)30-24(25,26)27/h9-13,15,28H,7-8,14H2,1-6H3/b16-15+
InChIKeyXWFAHHLPMKIZRP-FOCLMDBBSA-N
MW420.52 g/mol
LogP6.59
Rot. Bonds8

About 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline

2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168905512) has the molecular formula C24H31F3N2O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168905512
Molecular FormulaC24H31F3N2O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESCC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1CC
InChIInChI=1S/C24H31F3N2O/c1-7-16(3)15-29(6)23-17(4)22(13-19(14-28-5)21(23)8-2)18-9-11-20(12-10-18)30-24(25,26)27/h9-13,15,28H,7-8,14H2,1-6H3/b16-15+
InChIKeyXWFAHHLPMKIZRP-FOCLMDBBSA-N
XLogP6.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 168904618
(E)-4-hydroxy-N-[[2-(hydroxymethyl)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-N-methylbut-2-enamide
CID 168905465
N-[[2-(2-hydroxyethylamino)-4-methyl-3-[methyl-[(E)-2-methylbut-1-enyl]amino]-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide
CID 168905023
1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
CID 168905180
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
N-[[3-(dimethylamino)-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-2-fluoroprop-2-enamide
CID 168904656
N-[[3-[1-fluoroethyl(methyl)amino]-2-(hydroxymethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;propane
CID 168904692
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904688
[7-(methylaminomethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-8-yl]methanol
CID 168905566
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
N-[[3-[difluoromethyl-[(E)-prop-1-enyl]amino]-2-(2-hydroxyethyl)-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]prop-2-enamide;ethane
CID 168904564

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168905512) is 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline is CC/C(C)=C/N(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2)cc(CNC)c1CC.
What is the InChIKey of 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is XWFAHHLPMKIZRP-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H31F3N2O/c1-7-16(3)15-29(6)23-17(4)22(13-19(14-28-5)21(23)8-2)18-9-11-20(12-10-18)30-24(25,26)27/h9-13,15,28H,7-8,14H2,1-6H3/b16-15+.
What are the key properties of 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline?
2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 420.52 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,6-dimethyl-3-(methylaminomethyl)-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168905512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).