N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline

C24H21N2O3P — CID 3253993

IUPACN-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C24H21N2O3P/c27-30(28-21-14-6-2-7-15-21,29-22-16-8-3-9-17-22)24(23-18-10-11-19-25-23)26-20-12-4-1-5-13-20/h1-19,24,26H
InChIKeyMXHHPIZIGHWCOS-UHFFFAOYSA-N
MW416.42 g/mol
LogP6.54
Rot. Bonds8

About N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline

N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline (PubChem CID 3253993) has the molecular formula C24H21N2O3P and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline
PubChem CID3253993
Molecular FormulaC24H21N2O3P
Molecular Weight416.42 g/mol
Exact Mass416.13
IUPAC NameN-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C24H21N2O3P/c27-30(28-21-14-6-2-7-15-21,29-22-16-8-3-9-17-22)24(23-18-10-11-19-25-23)26-20-12-4-1-5-13-20/h1-19,24,26H
InChIKeyMXHHPIZIGHWCOS-UHFFFAOYSA-N
XLogP6.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The IUPAC name of N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline (CID 3253993) is N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline.
What is the SMILES notation for N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The canonical SMILES for N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline is O=P(Oc1ccccc1)(Oc1ccccc1)C(Nc1ccccc1)c1ccccn1.
What is the InChIKey of N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The InChIKey is MXHHPIZIGHWCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O3P/c27-30(28-21-14-6-2-7-15-21,29-22-16-8-3-9-17-22)24(23-18-10-11-19-25-23)26-20-12-4-1-5-13-20/h1-19,24,26H.
What are the key properties of N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline?
N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline has a molecular weight of 416.42 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diphenoxyphosphoryl(pyridin-2-yl)methyl]aniline is sourced from PubChem (CID 3253993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).