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

C16H26BrN5O2 — CID 44522958

IUPAC1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.Cc1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1C
InChIInChI=1S/C16H25N5O2.BrH/c1-11-6-7-13(10-12(11)2)22-8-5-9-23-21-15(18)19-14(17)20-16(21,3)4;/h6-7,10H,5,8-9H2,1-4H3,(H4,17,18,19,20);1H
InChIKeyRNFUDAVBOMGZRH-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.26
Rot. Bonds6

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

1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44522958) has the molecular formula C16H26BrN5O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44522958
Molecular FormulaC16H26BrN5O2
Molecular Weight400.32 g/mol
Exact Mass399.13
IUPAC Name1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.Cc1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1C
InChIInChI=1S/C16H25N5O2.BrH/c1-11-6-7-13(10-12(11)2)22-8-5-9-23-21-15(18)19-14(17)20-16(21,3)4;/h6-7,10H,5,8-9H2,1-4H3,(H4,17,18,19,20);1H
InChIKeyRNFUDAVBOMGZRH-UHFFFAOYSA-N
XLogP2.26
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.26
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-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44522958) is 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.Cc1ccc(OCCCON2C(N)=NC(N)=NC2(C)C)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is RNFUDAVBOMGZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.BrH/c1-11-6-7-13(10-12(11)2)22-8-5-9-23-21-15(18)19-14(17)20-16(21,3)4;/h6-7,10H,5,8-9H2,1-4H3,(H4,17,18,19,20);1H.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 400.32 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).