2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine

C14H28N6O3 — CID 68897091

IUPAC2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCNc1nc(NCOCC)nc(NCOCC)n1
InChIInChI=1S/C14H28N6O3/c1-4-7-8-23-11-17-14-19-12(15-9-21-5-2)18-13(20-14)16-10-22-6-3/h4-11H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyXMUAFBWMKVMAAC-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.87
Rot. Bonds14

About 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 68897091) has the molecular formula C14H28N6O3 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID68897091
Molecular FormulaC14H28N6O3
Molecular Weight328.42 g/mol
Exact Mass328.22
IUPAC Name2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOCNc1nc(NCOCC)nc(NCOCC)n1
InChIInChI=1S/C14H28N6O3/c1-4-7-8-23-11-17-14-19-12(15-9-21-5-2)18-13(20-14)16-10-22-6-3/h4-11H2,1-3H3,(H3,15,16,17,18,19,20)
InChIKeyXMUAFBWMKVMAAC-UHFFFAOYSA-N
XLogP1.87
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 68897091) is 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine is CCCCOCNc1nc(NCOCC)nc(NCOCC)n1.
What is the InChIKey of 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XMUAFBWMKVMAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6O3/c1-4-7-8-23-11-17-14-19-12(15-9-21-5-2)18-13(20-14)16-10-22-6-3/h4-11H2,1-3H3,(H3,15,16,17,18,19,20).
What are the key properties of 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 328.42 g/mol, XLogP of 1.87, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(butoxymethyl)-4-N,6-N-bis(ethoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 68897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).