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

C13H19BrClN5O2 — CID 162663229

IUPAC1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CC1N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN5O2.BrH/c1-9-17-12(15)18-13(16)19(9)21-8-2-7-20-11-5-3-10(14)4-6-11;/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18);1H
InChIKeyVLUCKFKOXGHRKR-UHFFFAOYSA-N
MW392.69 g/mol
LogP1.91
Rot. Bonds6

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

1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide (PubChem CID 162663229) has the molecular formula C13H19BrClN5O2 and a molecular weight of 392.69 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
PubChem CID162663229
Molecular FormulaC13H19BrClN5O2
Molecular Weight392.69 g/mol
Exact Mass391.04
IUPAC Name1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CC1N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN5O2.BrH/c1-9-17-12(15)18-13(16)19(9)21-8-2-7-20-11-5-3-10(14)4-6-11;/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18);1H
InChIKeyVLUCKFKOXGHRKR-UHFFFAOYSA-N
XLogP1.91
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.69
LogP ≤ 51.91
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 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The IUPAC name of 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide (CID 162663229) is 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide is Br.CC1N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The InChIKey is VLUCKFKOXGHRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2.BrH/c1-9-17-12(15)18-13(16)19(9)21-8-2-7-20-11-5-3-10(14)4-6-11;/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18);1H.
What are the key properties of 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide has a molecular weight of 392.69 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propoxy]-2-methyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide is sourced from PubChem (CID 162663229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).