2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine

C11H18ClN3O2 — CID 63202900

IUPAC2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(CC(Cl)C(C)(C)C)nc(OC)n1
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)7(12)6-8-13-9(16-4)15-10(14-8)17-5/h7H,6H2,1-5H3
InChIKeyJBGWENJXUBSMAS-UHFFFAOYSA-N
MW259.74 g/mol
LogP2.08
Rot. Bonds4

About 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine

2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine (PubChem CID 63202900) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine
PubChem CID63202900
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(CC(Cl)C(C)(C)C)nc(OC)n1
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)7(12)6-8-13-9(16-4)15-10(14-8)17-5/h7H,6H2,1-5H3
InChIKeyJBGWENJXUBSMAS-UHFFFAOYSA-N
XLogP2.08
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine (CID 63202900) is 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine is COc1nc(CC(Cl)C(C)(C)C)nc(OC)n1.
What is the InChIKey of 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is JBGWENJXUBSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-11(2,3)7(12)6-8-13-9(16-4)15-10(14-8)17-5/h7H,6H2,1-5H3.
What are the key properties of 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine?
2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 259.74 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,3-dimethylbutyl)-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 63202900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).