2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine

C13H24ClN5O — CID 62857583

IUPAC2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCCOc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1
InChIInChI=1S/C13H24ClN5O/c1-6-20-13-17-11(14)16-12(18-13)15-10(7-9(2)3)8-19(4)5/h9-10H,6-8H2,1-5H3,(H,15,16,17,18)
InChIKeyIFMMKPAIQOOLGS-UHFFFAOYSA-N
MW301.82 g/mol
LogP2.31
Rot. Bonds8

About 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 62857583) has the molecular formula C13H24ClN5O and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID62857583
Molecular FormulaC13H24ClN5O
Molecular Weight301.82 g/mol
Exact Mass301.17
IUPAC Name2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCCOc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1
InChIInChI=1S/C13H24ClN5O/c1-6-20-13-17-11(14)16-12(18-13)15-10(7-9(2)3)8-19(4)5/h9-10H,6-8H2,1-5H3,(H,15,16,17,18)
InChIKeyIFMMKPAIQOOLGS-UHFFFAOYSA-N
XLogP2.31
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 62857583) is 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine is CCOc1nc(Cl)nc(NC(CC(C)C)CN(C)C)n1.
What is the InChIKey of 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is IFMMKPAIQOOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN5O/c1-6-20-13-17-11(14)16-12(18-13)15-10(7-9(2)3)8-19(4)5/h9-10H,6-8H2,1-5H3,(H,15,16,17,18).
What are the key properties of 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 301.82 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 62857583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).