1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C15H23BrClN5O — CID 44523060

IUPAC1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC(CCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN5O.BrH/c1-10(11-4-6-12(16)7-5-11)8-9-22-21-14(18)19-13(17)20-15(21,2)3;/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20);1H
InChIKeyMNBZEYFJGPUAKV-UHFFFAOYSA-N
MW404.74 g/mol
LogP3.02
Rot. Bonds5

About 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44523060) has the molecular formula C15H23BrClN5O and a molecular weight of 404.74 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44523060
Molecular FormulaC15H23BrClN5O
Molecular Weight404.74 g/mol
Exact Mass403.08
IUPAC Name1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC(CCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN5O.BrH/c1-10(11-4-6-12(16)7-5-11)8-9-22-21-14(18)19-13(17)20-15(21,2)3;/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20);1H
InChIKeyMNBZEYFJGPUAKV-UHFFFAOYSA-N
XLogP3.02
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44523060) is 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC(CCON1C(N)=NC(N)=NC1(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is MNBZEYFJGPUAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O.BrH/c1-10(11-4-6-12(16)7-5-11)8-9-22-21-14(18)19-13(17)20-15(21,2)3;/h4-7,10H,8-9H2,1-3H3,(H4,17,18,19,20);1H.
What are the key properties of 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 404.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44523060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).