N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C15H17Cl4N5 — CID 118250312

IUPACN-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cccc(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H17Cl4N5/c1-24(2)8-4-7-20-14-22-12(10-5-3-6-11(16)9-10)21-13(23-14)15(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21,22,23)
InChIKeyJKUUVAWKHGOHJC-UHFFFAOYSA-N
MW409.15 g/mol
LogP4.38
Rot. Bonds6

About N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 118250312) has the molecular formula C15H17Cl4N5 and a molecular weight of 409.15 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID118250312
Molecular FormulaC15H17Cl4N5
Molecular Weight409.15 g/mol
Exact Mass407.02
IUPAC NameN-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(-c2cccc(Cl)c2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H17Cl4N5/c1-24(2)8-4-7-20-14-22-12(10-5-3-6-11(16)9-10)21-13(23-14)15(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21,22,23)
InChIKeyJKUUVAWKHGOHJC-UHFFFAOYSA-N
XLogP4.38
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 118250312) is N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cccc(Cl)c2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JKUUVAWKHGOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl4N5/c1-24(2)8-4-7-20-14-22-12(10-5-3-6-11(16)9-10)21-13(23-14)15(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21,22,23).
What are the key properties of N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 409.15 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 118250312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).