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

C13H17BrCl3N5O2 — CID 162662764

IUPAC2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3N5O2.BrH/c1-7-19-12(17)20-13(18)21(7)23-4-2-3-22-11-6-9(15)8(14)5-10(11)16;/h5-7H,2-4H2,1H3,(H4,17,18,19,20);1H
InChIKeyVGRFXDLWSAJZIK-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.22
Rot. Bonds6

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

2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide (PubChem CID 162662764) has the molecular formula C13H17BrCl3N5O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide.

Molecular Properties

Compound Name2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
PubChem CID162662764
Molecular FormulaC13H17BrCl3N5O2
Molecular Weight461.58 g/mol
Exact Mass458.96
IUPAC Name2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
SMILESBr.CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl3N5O2.BrH/c1-7-19-12(17)20-13(18)21(7)23-4-2-3-22-11-6-9(15)8(14)5-10(11)16;/h5-7H,2-4H2,1H3,(H4,17,18,19,20);1H
InChIKeyVGRFXDLWSAJZIK-UHFFFAOYSA-N
XLogP3.22
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 121750
6,6-Dimethyl-1-(3-(2,4,5-trichlorophenoxy)propoxy)-1,3,5-triazine-2,4-diamine hydrochloride
CID 121749
1-[3-(2,3-Dichlorophenoxy)propoxy]-6,6-Dimethyl-1,6-Dihydro-1,3,5-Triazine-2,4-Diamine
CID 46829298
6,6-Dimethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44522917
5-[3-(2,4,5-Trichlorophenoxy)propoxy]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrobromide
CID 44522964
1-[3-(2,5-Dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44523002
2-ethyl-1-[3-(2,4,6-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 44523026
1-[3-(2-Chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44523087
ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate
CID 44523090
[[6-Amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate
CID 44523149
6,6-Dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 44523150
1-[3-(3,5-Dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44523161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The IUPAC name of 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide (CID 162662764) is 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide.
What is the SMILES notation for 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The canonical SMILES for 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide is Br.CC1N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
The InChIKey is VGRFXDLWSAJZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3N5O2.BrH/c1-7-19-12(17)20-13(18)21(7)23-4-2-3-22-11-6-9(15)8(14)5-10(11)16;/h5-7H,2-4H2,1H3,(H4,17,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide?
2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide has a molecular weight of 461.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine;hydrobromide is sourced from PubChem (CID 162662764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).