4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine

C21H47NO5P2 — CID 87357049

IUPAC4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
SMILESCCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC(C)C)OCC
InChIInChI=1S/C21H47NO5P2/c1-7-23-19(24-8-2)15-28-13-11-21(17-22,27-18(5)6)12-14-29-16-20(25-9-3)26-10-4/h18-20,28-29H,7-17,22H2,1-6H3
InChIKeyCQBNDJWFJAQOGT-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.04
Rot. Bonds21

About 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine

4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine (PubChem CID 87357049) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound Name4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
PubChem CID87357049
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC Name4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
SMILESCCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC(C)C)OCC
InChIInChI=1S/C21H47NO5P2/c1-7-23-19(24-8-2)15-28-13-11-21(17-22,27-18(5)6)12-14-29-16-20(25-9-3)26-10-4/h18-20,28-29H,7-17,22H2,1-6H3
InChIKeyCQBNDJWFJAQOGT-UHFFFAOYSA-N
XLogP4.04
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.04
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-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The IUPAC name of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine (CID 87357049) is 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine.
What is the SMILES notation for 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The canonical SMILES for 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine is CCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC(C)C)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The InChIKey is CQBNDJWFJAQOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-7-23-19(24-8-2)15-28-13-11-21(17-22,27-18(5)6)12-14-29-16-20(25-9-3)26-10-4/h18-20,28-29H,7-17,22H2,1-6H3.
What are the key properties of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine has a molecular weight of 455.56 g/mol, XLogP of 4.04, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 87357049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).