4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C17H19Cl4N5 — CID 85472415

IUPAC4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClc1cccc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H19Cl4N5/c18-13-6-3-5-12(11-13)14-23-15(17(19,20)21)25-16(24-14)22-7-4-10-26-8-1-2-9-26/h3,5-6,11H,1-2,4,7-10H2,(H,22,23,24,25)
InChIKeyJXCPXIZMLIQDLB-UHFFFAOYSA-N
MW435.19 g/mol
LogP4.92
Rot. Bonds6

About 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 85472415) has the molecular formula C17H19Cl4N5 and a molecular weight of 435.19 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID85472415
Molecular FormulaC17H19Cl4N5
Molecular Weight435.19 g/mol
Exact Mass433.04
IUPAC Name4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClc1cccc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C17H19Cl4N5/c18-13-6-3-5-12(11-13)14-23-15(17(19,20)21)25-16(24-14)22-7-4-10-26-8-1-2-9-26/h3,5-6,11H,1-2,4,7-10H2,(H,22,23,24,25)
InChIKeyJXCPXIZMLIQDLB-UHFFFAOYSA-N
XLogP4.92
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.19
LogP ≤ 54.92
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

4-phenyl-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472537
N-[4-(3-chlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 118250312
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
4-[3,5-bis(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 134261352
N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250364
4-(4-phenylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250229
4-(3-chlorophenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250537
4-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250695
4-(2-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250358
2-N-[3-(3-chlorophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798343
4-(2,2-dimethylchromen-6-yl)-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312201
N',N'-diethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
CID 118250230

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 85472415) is 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is Clc1cccc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is JXCPXIZMLIQDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl4N5/c18-13-6-3-5-12(11-13)14-23-15(17(19,20)21)25-16(24-14)22-7-4-10-26-8-1-2-9-26/h3,5-6,11H,1-2,4,7-10H2,(H,22,23,24,25).
What are the key properties of 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 435.19 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(3-pyrrolidin-1-ylpropyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 85472415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).