4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine

C24H53NO5P2 — CID 87357462

IUPAC4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
SMILESCCCOC(CPCCC(CN)(CCPCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C24H53NO5P2/c1-6-13-26-22(27-14-7-2)19-31-17-11-24(21-25,30-10-5)12-18-32-20-23(28-15-8-3)29-16-9-4/h22-23,31-32H,6-21,25H2,1-5H3
InChIKeyXMLKUPPQAKSLPM-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.22
Rot. Bonds25

About 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine

4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine (PubChem CID 87357462) has the molecular formula C24H53NO5P2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
PubChem CID87357462
Molecular FormulaC24H53NO5P2
Molecular Weight497.64 g/mol
Exact Mass497.34
IUPAC Name4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
SMILESCCCOC(CPCCC(CN)(CCPCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C24H53NO5P2/c1-6-13-26-22(27-14-7-2)19-31-17-11-24(21-25,30-10-5)12-18-32-20-23(28-15-8-3)29-16-9-4/h22-23,31-32H,6-21,25H2,1-5H3
InChIKeyXMLKUPPQAKSLPM-UHFFFAOYSA-N
XLogP5.22
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The IUPAC name of 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine (CID 87357462) is 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The canonical SMILES for 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine is CCCOC(CPCCC(CN)(CCPCC(OCCC)OCCC)OCC)OCCC.
What is the InChIKey of 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
The InChIKey is XMLKUPPQAKSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53NO5P2/c1-6-13-26-22(27-14-7-2)19-31-17-11-24(21-25,30-10-5)12-18-32-20-23(28-15-8-3)29-16-9-4/h22-23,31-32H,6-21,25H2,1-5H3.
What are the key properties of 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine?
4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine has a molecular weight of 497.64 g/mol, XLogP of 5.22, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine is sourced from PubChem (CID 87357462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).