N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine

C16H17Cl6N5 — CID 134261357

IUPACN',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2ccc(C(Cl)(Cl)Cl)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C16H17Cl6N5/c1-27(2)9-3-8-23-14-25-12(24-13(26-14)16(20,21)22)10-4-6-11(7-5-10)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,23,24,25,26)
InChIKeyKEECDXTUIZVIHM-UHFFFAOYSA-N
MW492.07 g/mol
LogP5.56
Rot. Bonds6

About N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine

N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine (PubChem CID 134261357) has the molecular formula C16H17Cl6N5 and a molecular weight of 492.07 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
PubChem CID134261357
Molecular FormulaC16H17Cl6N5
Molecular Weight492.07 g/mol
Exact Mass488.96
IUPAC NameN',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2ccc(C(Cl)(Cl)Cl)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C16H17Cl6N5/c1-27(2)9-3-8-23-14-25-12(24-13(26-14)16(20,21)22)10-4-6-11(7-5-10)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,23,24,25,26)
InChIKeyKEECDXTUIZVIHM-UHFFFAOYSA-N
XLogP5.56
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.07
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230
2-N-(3,4-dichlorophenyl)-4-N-[3-(dimethylamino)propyl]-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 134261293
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
CID 118250682
N-[(1-aminocyclohexyl)methyl]-4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-amine
CID 121312122
N-[3-(azepan-1-yl)-2,2-dimethylpropyl]-4-(4-tert-butylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312133
4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56646930
1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 118250242
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine (CID 134261357) is N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine is CN(C)CCCNc1nc(-c2ccc(C(Cl)(Cl)Cl)cc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
The InChIKey is KEECDXTUIZVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl6N5/c1-27(2)9-3-8-23-14-25-12(24-13(26-14)16(20,21)22)10-4-6-11(7-5-10)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,23,24,25,26).
What are the key properties of N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine has a molecular weight of 492.07 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-(trichloromethyl)-6-[4-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 134261357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).