4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine

C12H21ClN4O — CID 80861536

IUPAC4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H21ClN4O/c1-3-4-5-6-7-8-9-18-12-16-10(13)15-11(14-2)17-12/h3-9H2,1-2H3,(H,14,15,16,17)
InChIKeyRKWQUSMBRMIORR-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.31
Rot. Bonds9

About 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine

4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine (PubChem CID 80861536) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine
PubChem CID80861536
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H21ClN4O/c1-3-4-5-6-7-8-9-18-12-16-10(13)15-11(14-2)17-12/h3-9H2,1-2H3,(H,14,15,16,17)
InChIKeyRKWQUSMBRMIORR-UHFFFAOYSA-N
XLogP3.31
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine (CID 80861536) is 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine is CCCCCCCCOc1nc(Cl)nc(NC)n1.
What is the InChIKey of 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine?
The InChIKey is RKWQUSMBRMIORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-3-4-5-6-7-8-9-18-12-16-10(13)15-11(14-2)17-12/h3-9H2,1-2H3,(H,14,15,16,17).
What are the key properties of 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine?
4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine has a molecular weight of 272.78 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-6-octoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 80861536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).