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

C19H43NO5P2 — CID 87357796

IUPAC4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC)OCC
InChIInChI=1S/C19H43NO5P2/c1-6-22-17(23-7-2)14-26-12-10-19(16-20,21-5)11-13-27-15-18(24-8-3)25-9-4/h17-18,26-27H,6-16,20H2,1-5H3
InChIKeyXICNGSMIFSHZJO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.27
Rot. Bonds20

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

4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine (PubChem CID 87357796) has the molecular formula C19H43NO5P2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine.

Molecular Properties

Compound Name4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine
PubChem CID87357796
Molecular FormulaC19H43NO5P2
Molecular Weight427.50 g/mol
Exact Mass427.26
IUPAC Name4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC)OCC
InChIInChI=1S/C19H43NO5P2/c1-6-22-17(23-7-2)14-26-12-10-19(16-20,21-5)11-13-27-15-18(24-8-3)25-9-4/h17-18,26-27H,6-16,20H2,1-5H3
InChIKeyXICNGSMIFSHZJO-UHFFFAOYSA-N
XLogP3.27
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.27
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-methoxybutan-1-amine?
The IUPAC name of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine (CID 87357796) is 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine.
What is the SMILES notation for 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The canonical SMILES for 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine is CCOC(CPCCC(CN)(CCPCC(OCC)OCC)OC)OCC.
What is the InChIKey of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The InChIKey is XICNGSMIFSHZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H43NO5P2/c1-6-22-17(23-7-2)14-26-12-10-19(16-20,21-5)11-13-27-15-18(24-8-3)25-9-4/h17-18,26-27H,6-16,20H2,1-5H3.
What are the key properties of 4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine?
4-(2,2-diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-methoxybutan-1-amine has a molecular weight of 427.50 g/mol, XLogP of 3.27, 20 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-methoxybutan-1-amine is sourced from PubChem (CID 87357796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).