6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine

C16H31N5O — CID 3124822

IUPAC6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCC)nc(OCC)n1
InChIInChI=1S/C16H31N5O/c1-4-7-8-9-10-11-13-18-15-19-14(17-12-5-2)20-16(21-15)22-6-3/h4-13H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyXIBZSONXFRCMIL-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.86
Rot. Bonds13

About 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine

6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine (PubChem CID 3124822) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine
PubChem CID3124822
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCC)nc(OCC)n1
InChIInChI=1S/C16H31N5O/c1-4-7-8-9-10-11-13-18-15-19-14(17-12-5-2)20-16(21-15)22-6-3/h4-13H2,1-3H3,(H2,17,18,19,20,21)
InChIKeyXIBZSONXFRCMIL-UHFFFAOYSA-N
XLogP3.86
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine (CID 3124822) is 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine is CCCCCCCCNc1nc(NCCC)nc(OCC)n1.
What is the InChIKey of 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XIBZSONXFRCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-4-7-8-9-10-11-13-18-15-19-14(17-12-5-2)20-16(21-15)22-6-3/h4-13H2,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine?
6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine has a molecular weight of 309.46 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-N-octyl-4-N-propyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3124822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).