N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine

C21H47NO5P2 — CID 87357047

IUPACN,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine
SMILESCCOC(CPCCN(CCOC(C)C)CCPCC(OCC)OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-7-23-20(24-8-2)17-28-15-12-22(11-14-27-19(5)6)13-16-29-18-21(25-9-3)26-10-4/h19-21,28-29H,7-18H2,1-6H3
InChIKeyXIOFMXCRTDMEJM-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.87
Rot. Bonds22

About N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine

N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine (PubChem CID 87357047) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine
PubChem CID87357047
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC NameN,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine
SMILESCCOC(CPCCN(CCOC(C)C)CCPCC(OCC)OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-7-23-20(24-8-2)17-28-15-12-22(11-14-27-19(5)6)13-16-29-18-21(25-9-3)26-10-4/h19-21,28-29H,7-18H2,1-6H3
InChIKeyXIOFMXCRTDMEJM-UHFFFAOYSA-N
XLogP3.87
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
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'}

Analyze N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine (CID 87357047) is N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine is CCOC(CPCCN(CCOC(C)C)CCPCC(OCC)OCC)OCC.
What is the InChIKey of N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine?
The InChIKey is XIOFMXCRTDMEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-7-23-20(24-8-2)17-28-15-12-22(11-14-27-19(5)6)13-16-29-18-21(25-9-3)26-10-4/h19-21,28-29H,7-18H2,1-6H3.
What are the key properties of N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine?
N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine has a molecular weight of 455.56 g/mol, XLogP of 3.87, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 87357047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).