N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine

C18H22Cl3N5O2 — CID 139894217

IUPACN-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(C=Cc2nc(NCCN(C)C)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-26(2)10-9-22-17-24-15(23-16(25-17)18(19,20)21)8-6-12-5-7-13(27-3)14(11-12)28-4/h5-8,11H,9-10H2,1-4H3,(H,22,23,24,25)
InChIKeyAFZKLXQFDFKELW-UHFFFAOYSA-N
MW446.77 g/mol
LogP3.86
Rot. Bonds8

About N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 139894217) has the molecular formula C18H22Cl3N5O2 and a molecular weight of 446.77 g/mol. Its IUPAC name is N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID139894217
Molecular FormulaC18H22Cl3N5O2
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC NameN-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(C=Cc2nc(NCCN(C)C)nc(C(Cl)(Cl)Cl)n2)cc1OC
InChIInChI=1S/C18H22Cl3N5O2/c1-26(2)10-9-22-17-24-15(23-16(25-17)18(19,20)21)8-6-12-5-7-13(27-3)14(11-12)28-4/h5-8,11H,9-10H2,1-4H3,(H,22,23,24,25)
InChIKeyAFZKLXQFDFKELW-UHFFFAOYSA-N
XLogP3.86
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162650647
4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
CID 136660167
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 134261357
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 888309
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
N-(4,6-dimethoxypyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 113292899
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
5-N-[2-(dimethylamino)ethyl]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridine-2,5-diamine
CID 82555928
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 139894217) is N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(C=Cc2nc(NCCN(C)C)nc(C(Cl)(Cl)Cl)n2)cc1OC.
What is the InChIKey of N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is AFZKLXQFDFKELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O2/c1-26(2)10-9-22-17-24-15(23-16(25-17)18(19,20)21)8-6-12-5-7-13(27-3)14(11-12)28-4/h5-8,11H,9-10H2,1-4H3,(H,22,23,24,25).
What are the key properties of N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 446.77 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dimethoxyphenyl)ethenyl]-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139894217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).