N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline

C17H19Cl3N4 — CID 141089866

IUPACN,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2ncnc(C(Cl)(Cl)Cl)n2)c(C)c1
InChIInChI=1S/C17H19Cl3N4/c1-4-24(5-2)14-8-6-13(12(3)10-14)7-9-15-21-11-22-16(23-15)17(18,19)20/h6-11H,4-5H2,1-3H3
InChIKeyDYOFXYZMNJZMHL-UHFFFAOYSA-N
MW385.73 g/mol
LogP5.02
Rot. Bonds5

About N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline

N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline (PubChem CID 141089866) has the molecular formula C17H19Cl3N4 and a molecular weight of 385.73 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline
PubChem CID141089866
Molecular FormulaC17H19Cl3N4
Molecular Weight385.73 g/mol
Exact Mass384.07
IUPAC NameN,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline
SMILESCCN(CC)c1ccc(C=Cc2ncnc(C(Cl)(Cl)Cl)n2)c(C)c1
InChIInChI=1S/C17H19Cl3N4/c1-4-24(5-2)14-8-6-13(12(3)10-14)7-9-15-21-11-22-16(23-15)17(18,19)20/h6-11H,4-5H2,1-3H3
InChIKeyDYOFXYZMNJZMHL-UHFFFAOYSA-N
XLogP5.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-chloroethyl)-3-methyl-4-(2-pyrimidin-4-ylethenyl)aniline
CID 254070
N-(3,4-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666822
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
CID 1005177
4-(4,6-Dichloro-1,3,5-triazin-2-yl)-N,N-diethylaniline
CID 56604948
N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 665941
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)aniline
CID 140511797
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,3,5-triazin-2-yl]ethenyl]-N,N-dimethylaniline
CID 11417776
2-methyl-4,6-bis(p-N,N-dimethylaminostyryl)-s-triazine
CID 72953551
2,4-dimethyl-6-(p-N,N-diethylaminostyryl)-s-triazine
CID 86173463
3-(4,6-dichloro-1,3,5-triazin-2-yl)-N,N-diethyl-4-phenylaniline
CID 91504421
4-[(E)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)ethenyl]-N,N-dimethylaniline
CID 101351055
4-[4-(4,6-dichloro-1,3,5-triazin-2-yl)phenyl]-N,N-diethylaniline
CID 101468768

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline?
The IUPAC name of N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline (CID 141089866) is N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline is CCN(CC)c1ccc(C=Cc2ncnc(C(Cl)(Cl)Cl)n2)c(C)c1.
What is the InChIKey of N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline?
The InChIKey is DYOFXYZMNJZMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3N4/c1-4-24(5-2)14-8-6-13(12(3)10-14)7-9-15-21-11-22-16(23-15)17(18,19)20/h6-11H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline?
N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline has a molecular weight of 385.73 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-4-[2-[4-(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]aniline is sourced from PubChem (CID 141089866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).