N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine

C21H47NO5P2 — CID 87357375

IUPACN,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine
SMILESCCOC(CCPCCN(CCOC)CCPCCC(OCC)OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-6-24-20(25-7-2)10-16-28-18-13-22(12-15-23-5)14-19-29-17-11-21(26-8-3)27-9-4/h20-21,28-29H,6-19H2,1-5H3
InChIKeyXZVRWXUHMCZROH-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.87
Rot. Bonds23

About N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine

N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine (PubChem CID 87357375) has the molecular formula C21H47NO5P2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine
PubChem CID87357375
Molecular FormulaC21H47NO5P2
Molecular Weight455.56 g/mol
Exact Mass455.29
IUPAC NameN,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine
SMILESCCOC(CCPCCN(CCOC)CCPCCC(OCC)OCC)OCC
InChIInChI=1S/C21H47NO5P2/c1-6-24-20(25-7-2)10-16-28-18-13-22(12-15-23-5)14-19-29-17-11-21(26-8-3)27-9-4/h20-21,28-29H,6-19H2,1-5H3
InChIKeyXZVRWXUHMCZROH-UHFFFAOYSA-N
XLogP3.87
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine?
The IUPAC name of N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine (CID 87357375) is N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine.
What is the SMILES notation for N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine?
The canonical SMILES for N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine is CCOC(CCPCCN(CCOC)CCPCCC(OCC)OCC)OCC.
What is the InChIKey of N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine?
The InChIKey is XZVRWXUHMCZROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47NO5P2/c1-6-24-20(25-7-2)10-16-28-18-13-22(12-15-23-5)14-19-29-17-11-21(26-8-3)27-9-4/h20-21,28-29H,6-19H2,1-5H3.
What are the key properties of N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine?
N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine has a molecular weight of 455.56 g/mol, XLogP of 3.87, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxyethanamine is sourced from PubChem (CID 87357375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).