2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine

C27H60N4O8 — CID 165429919

About 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine

2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine (PubChem CID 165429919) has the molecular formula C27H60N4O8 and a molecular weight of 568.80 g/mol. Its IUPAC name is 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine
• PubChem CID: 165429919
• Molecular Formula: C27H60N4O8
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.44
• IUPAC Name: 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine
• SMILES: CCC(C)(CCOC(C)(C)CN)OCC(COCCOCCN)(COCCOCCN)COCCOCCN
• InChI: InChI=1S/C27H60N4O8/c1-5-26(4,6-10-38-25(2,3)20-31)39-24-27(21-35-17-14-32-11-7-28,22-36-18-15-33-12-8-29)23-37-19-16-34-13-9-30/h5-24,28-31H2,1-4H3
• InChIKey: HEALATBTAKFLCF-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine?

The IUPAC name of 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine (CID 165429919) is 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine.

What is the SMILES notation for 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine?

The canonical SMILES for 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine is CCC(C)(CCOC(C)(C)CN)OCC(COCCOCCN)(COCCOCCN)COCCOCCN.

What is the InChIKey of 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine?

The InChIKey is HEALATBTAKFLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H60N4O8/c1-5-26(4,6-10-38-25(2,3)20-31)39-24-27(21-35-17-14-32-11-7-28,22-36-18-15-33-12-8-29)23-37-19-16-34-13-9-30/h5-24,28-31H2,1-4H3.

What are the key properties of 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine?

2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine has a molecular weight of 568.80 g/mol, XLogP of 0.28, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]-3-methylpentoxy]-2-methylpropan-1-amine is sourced from PubChem (CID 165429919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).