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

C16H21N2O3P — CID 11109999

IUPACN-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C16H21N2O3P/c1-3-20-22(19,21-4-2)16(15-12-8-9-13-17-15)18-14-10-6-5-7-11-14/h5-13,16,18H,3-4H2,1-2H3
InChIKeyQLYYJPOTHLWBGQ-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.46
Rot. Bonds8

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

N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline (PubChem CID 11109999) has the molecular formula C16H21N2O3P and a molecular weight of 320.33 g/mol. Its IUPAC name is N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline
PubChem CID11109999
Molecular FormulaC16H21N2O3P
Molecular Weight320.33 g/mol
Exact Mass320.13
IUPAC NameN-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1)c1ccccn1
InChIInChI=1S/C16H21N2O3P/c1-3-20-22(19,21-4-2)16(15-12-8-9-13-17-15)18-14-10-6-5-7-11-14/h5-13,16,18H,3-4H2,1-2H3
InChIKeyQLYYJPOTHLWBGQ-UHFFFAOYSA-N
XLogP4.46
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.46
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-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The IUPAC name of N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline (CID 11109999) is N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline.
What is the SMILES notation for N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The canonical SMILES for N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline is CCOP(=O)(OCC)C(Nc1ccccc1)c1ccccn1.
What is the InChIKey of N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline?
The InChIKey is QLYYJPOTHLWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O3P/c1-3-20-22(19,21-4-2)16(15-12-8-9-13-17-15)18-14-10-6-5-7-11-14/h5-13,16,18H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline?
N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline has a molecular weight of 320.33 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl(pyridin-2-yl)methyl]aniline is sourced from PubChem (CID 11109999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).