2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide

C14H19BrCl3N5O2 — CID 44523026

IUPAC2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CCC1N=C(N)N=C(N)N1OCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3N5O2.BrH/c1-2-11-20-13(18)21-14(19)22(11)24-5-3-4-23-12-9(16)6-8(15)7-10(12)17;/h6-7,11H,2-5H2,1H3,(H4,18,19,20,21);1H
InChIKeyWVCVILVLYYWWJR-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.61
Rot. Bonds7

About 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide

2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide (PubChem CID 44523026) has the molecular formula C14H19BrCl3N5O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
PubChem CID44523026
Molecular FormulaC14H19BrCl3N5O2
Molecular Weight475.60 g/mol
Exact Mass472.98
IUPAC Name2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CCC1N=C(N)N=C(N)N1OCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3N5O2.BrH/c1-2-11-20-13(18)21-14(19)22(11)24-5-3-4-23-12-9(16)6-8(15)7-10(12)17;/h6-7,11H,2-5H2,1H3,(H4,18,19,20,21);1H
InChIKeyWVCVILVLYYWWJR-UHFFFAOYSA-N
XLogP3.61
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The IUPAC name of 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide (CID 44523026) is 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide.
What is the SMILES notation for 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The canonical SMILES for 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide is Br.CCC1N=C(N)N=C(N)N1OCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The InChIKey is WVCVILVLYYWWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N5O2.BrH/c1-2-11-20-13(18)21-14(19)22(11)24-5-3-4-23-12-9(16)6-8(15)7-10(12)17;/h6-7,11H,2-5H2,1H3,(H4,18,19,20,21);1H.
What are the key properties of 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide has a molecular weight of 475.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide is sourced from PubChem (CID 44523026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).