3-diethoxyphosphoryl-4-methylaniline

C11H18NO3P — CID 166610077

IUPAC3-diethoxyphosphoryl-4-methylaniline
SMILESCCOP(=O)(OCC)c1cc(N)ccc1C
InChIInChI=1S/C11H18NO3P/c1-4-14-16(13,15-5-2)11-8-10(12)7-6-9(11)3/h6-8H,4-5,12H2,1-3H3
InChIKeyYXHNWMIJGJNZKU-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.47
Rot. Bonds5

About 3-diethoxyphosphoryl-4-methylaniline

3-diethoxyphosphoryl-4-methylaniline (PubChem CID 166610077) has the molecular formula C11H18NO3P and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-4-methylaniline.

Molecular Properties

Compound Name3-diethoxyphosphoryl-4-methylaniline
PubChem CID166610077
Molecular FormulaC11H18NO3P
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name3-diethoxyphosphoryl-4-methylaniline
SMILESCCOP(=O)(OCC)c1cc(N)ccc1C
InChIInChI=1S/C11H18NO3P/c1-4-14-16(13,15-5-2)11-8-10(12)7-6-9(11)3/h6-8H,4-5,12H2,1-3H3
InChIKeyYXHNWMIJGJNZKU-UHFFFAOYSA-N
XLogP2.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-4-methylaniline?
The IUPAC name of 3-diethoxyphosphoryl-4-methylaniline (CID 166610077) is 3-diethoxyphosphoryl-4-methylaniline.
What is the SMILES notation for 3-diethoxyphosphoryl-4-methylaniline?
The canonical SMILES for 3-diethoxyphosphoryl-4-methylaniline is CCOP(=O)(OCC)c1cc(N)ccc1C.
What is the InChIKey of 3-diethoxyphosphoryl-4-methylaniline?
The InChIKey is YXHNWMIJGJNZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO3P/c1-4-14-16(13,15-5-2)11-8-10(12)7-6-9(11)3/h6-8H,4-5,12H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-4-methylaniline?
3-diethoxyphosphoryl-4-methylaniline has a molecular weight of 243.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-4-methylaniline is sourced from PubChem (CID 166610077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).