4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C17H22Cl2N6O — CID 164612518

IUPAC4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-24-7-9-25(10-8-24)17-22-14(21-16(20)23-17)6-3-11-26-13-5-2-4-12(18)15(13)19/h2,4-5H,3,6-11H2,1H3,(H2,20,21,22,23)
InChIKeyLESXVBRTQORAMH-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.52
Rot. Bonds6

About 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 164612518) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID164612518
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-24-7-9-25(10-8-24)17-22-14(21-16(20)23-17)6-3-11-26-13-5-2-4-12(18)15(13)19/h2,4-5H,3,6-11H2,1H3,(H2,20,21,22,23)
InChIKeyLESXVBRTQORAMH-UHFFFAOYSA-N
XLogP2.52
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,5-Dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164618100
4-[1-(2-Chlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155519102
4-[(2,4-Dichlorophenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155536152
4-[(3-Chlorophenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155538814
4-[1-(3-Chlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155543653
4-[(2-Chlorophenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 155554036
4-[1-(2,5-Dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164608896
4-[1-(2,3-Dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164610188
4-[1-(3,5-Dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164611003
4-[3-(2,5-Dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164613297
4-[1-(2,5-Dichlorophenoxy)butyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164614828
4-[1-(3,4-Dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 164615243

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 164612518) is 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(N)nc(CCCOc3cccc(Cl)c3Cl)n2)CC1.
What is the InChIKey of 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is LESXVBRTQORAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O/c1-24-7-9-25(10-8-24)17-22-14(21-16(20)23-17)6-3-11-26-13-5-2-4-12(18)15(13)19/h2,4-5H,3,6-11H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 397.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 164612518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).