1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine

C23H25Cl2NO6P2 — CID 14959157

IUPAC1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine
SMILESCCOP(=O)(NC(c1ccc(Cl)cc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1)OCC
InChIInChI=1S/C23H25Cl2NO6P2/c1-3-29-34(28,30-4-2)26-23(21-16-15-18(24)17-22(21)25)33(27,31-19-11-7-5-8-12-19)32-20-13-9-6-10-14-20/h5-17,23H,3-4H2,1-2H3,(H,26,28)
InChIKeySFHPCYBDPJHVOM-UHFFFAOYSA-N
MW544.31 g/mol
LogP8.11
Rot. Bonds12

About 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine

1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine (PubChem CID 14959157) has the molecular formula C23H25Cl2NO6P2 and a molecular weight of 544.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine
PubChem CID14959157
Molecular FormulaC23H25Cl2NO6P2
Molecular Weight544.31 g/mol
Exact Mass543.05
IUPAC Name1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine
SMILESCCOP(=O)(NC(c1ccc(Cl)cc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1)OCC
InChIInChI=1S/C23H25Cl2NO6P2/c1-3-29-34(28,30-4-2)26-23(21-16-15-18(24)17-22(21)25)33(27,31-19-11-7-5-8-12-19)32-20-13-9-6-10-14-20/h5-17,23H,3-4H2,1-2H3,(H,26,28)
InChIKeySFHPCYBDPJHVOM-UHFFFAOYSA-N
XLogP8.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.31
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine (CID 14959157) is 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine is CCOP(=O)(NC(c1ccc(Cl)cc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1)OCC.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine?
The InChIKey is SFHPCYBDPJHVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO6P2/c1-3-29-34(28,30-4-2)26-23(21-16-15-18(24)17-22(21)25)33(27,31-19-11-7-5-8-12-19)32-20-13-9-6-10-14-20/h5-17,23H,3-4H2,1-2H3,(H,26,28).
What are the key properties of 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine?
1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine has a molecular weight of 544.31 g/mol, XLogP of 8.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-diethoxyphosphoryl-1-diphenoxyphosphorylmethanamine is sourced from PubChem (CID 14959157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).