4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

C21H39N7O2 — CID 23873081

About 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 23873081) has the molecular formula C21H39N7O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 23873081
• Molecular Formula: C21H39N7O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.32
• IUPAC Name: 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CC(C)CCNc1nc(NCCOCCOCCN)nc(NC2CC3CCC2C3)n1
• InChI: InChI=1S/C21H39N7O2/c1-15(2)5-7-23-19-26-20(24-8-10-30-12-11-29-9-6-22)28-21(27-19)25-18-14-16-3-4-17(18)13-16/h15-18H,3-14,22H2,1-2H3,(H3,23,24,25,26,27,28)
• InChIKey: QKZMKDGCKQRYRH-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 119.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine (CID 23873081) is 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is CC(C)CCNc1nc(NCCOCCOCCN)nc(NC2CC3CCC2C3)n1.

What is the InChIKey of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is QKZMKDGCKQRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O2/c1-15(2)5-7-23-19-26-20(24-8-10-30-12-11-29-9-6-22)28-21(27-19)25-18-14-16-3-4-17(18)13-16/h15-18H,3-14,22H2,1-2H3,(H3,23,24,25,26,27,28).

What are the key properties of 4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine?

4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 421.59 g/mol, XLogP of 2.33, 15 rotatable bonds, 4 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-bicyclo[2.2.1]heptanyl)-6-N-(3-methylbutyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23873081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).