4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine

C21H39ClN4O — CID 137497516

IUPAC4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(Cl)nc(OCC)n1
InChIInChI=1S/C21H39ClN4O/c1-6-11-13-17(8-3)15-26(16-18(9-4)14-12-7-2)20-23-19(22)24-21(25-20)27-10-5/h17-18H,6-16H2,1-5H3
InChIKeyXVFUTBMVJGNIIW-UHFFFAOYSA-N
MW399.02 g/mol
LogP6.16
Rot. Bonds15

About 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine

4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine (PubChem CID 137497516) has the molecular formula C21H39ClN4O and a molecular weight of 399.02 g/mol. Its IUPAC name is 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine
PubChem CID137497516
Molecular FormulaC21H39ClN4O
Molecular Weight399.02 g/mol
Exact Mass398.28
IUPAC Name4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(Cl)nc(OCC)n1
InChIInChI=1S/C21H39ClN4O/c1-6-11-13-17(8-3)15-26(16-18(9-4)14-12-7-2)20-23-19(22)24-21(25-20)27-10-5/h17-18H,6-16H2,1-5H3
InChIKeyXVFUTBMVJGNIIW-UHFFFAOYSA-N
XLogP6.16
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine (CID 137497516) is 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine is CCCCC(CC)CN(CC(CC)CCCC)c1nc(Cl)nc(OCC)n1.
What is the InChIKey of 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine?
The InChIKey is XVFUTBMVJGNIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClN4O/c1-6-11-13-17(8-3)15-26(16-18(9-4)14-12-7-2)20-23-19(22)24-21(25-20)27-10-5/h17-18H,6-16H2,1-5H3.
What are the key properties of 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine?
4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine has a molecular weight of 399.02 g/mol, XLogP of 6.16, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethoxy-N,N-bis(2-ethylhexyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).