4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

C22H45N7O2 — CID 23758450

IUPAC4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(CCCC)c1nc(NCCOCCOCCN)nc(NCCC(C)C)n1
InChIInChI=1S/C22H45N7O2/c1-5-7-13-29(14-8-6-2)22-27-20(24-11-9-19(3)4)26-21(28-22)25-12-16-31-18-17-30-15-10-23/h19H,5-18,23H2,1-4H3,(H2,24,25,26,27,28)
InChIKeyXFPDWQHLUURJGX-UHFFFAOYSA-N
MW439.65 g/mol
LogP3.14
Rot. Bonds20

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23758450) has the molecular formula C22H45N7O2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID23758450
Molecular FormulaC22H45N7O2
Molecular Weight439.65 g/mol
Exact Mass439.36
IUPAC Name4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(CCCC)c1nc(NCCOCCOCCN)nc(NCCC(C)C)n1
InChIInChI=1S/C22H45N7O2/c1-5-7-13-29(14-8-6-2)22-27-20(24-11-9-19(3)4)26-21(28-22)25-12-16-31-18-17-30-15-10-23/h19H,5-18,23H2,1-4H3,(H2,24,25,26,27,28)
InChIKeyXFPDWQHLUURJGX-UHFFFAOYSA-N
XLogP3.14
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.65
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (CID 23758450) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is CCCCN(CCCC)c1nc(NCCOCCOCCN)nc(NCCC(C)C)n1.
What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XFPDWQHLUURJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N7O2/c1-5-7-13-29(14-8-6-2)22-27-20(24-11-9-19(3)4)26-21(28-22)25-12-16-31-18-17-30-15-10-23/h19H,5-18,23H2,1-4H3,(H2,24,25,26,27,28).
What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 439.65 g/mol, XLogP of 3.14, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N,2-N-dibutyl-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23758450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).