4-chloro-N-diethoxyphosphoryl-N-methylaniline

C11H17ClNO3P — CID 142721975

IUPAC4-chloro-N-diethoxyphosphoryl-N-methylaniline
SMILESCCOP(=O)(OCC)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C11H17ClNO3P/c1-4-15-17(14,16-5-2)13(3)11-8-6-10(12)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeyWQYCRELNXISZCX-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.96
Rot. Bonds6

About 4-chloro-N-diethoxyphosphoryl-N-methylaniline

4-chloro-N-diethoxyphosphoryl-N-methylaniline (PubChem CID 142721975) has the molecular formula C11H17ClNO3P and a molecular weight of 277.69 g/mol. Its IUPAC name is 4-chloro-N-diethoxyphosphoryl-N-methylaniline.

Molecular Properties

Compound Name4-chloro-N-diethoxyphosphoryl-N-methylaniline
PubChem CID142721975
Molecular FormulaC11H17ClNO3P
Molecular Weight277.69 g/mol
Exact Mass277.06
IUPAC Name4-chloro-N-diethoxyphosphoryl-N-methylaniline
SMILESCCOP(=O)(OCC)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C11H17ClNO3P/c1-4-15-17(14,16-5-2)13(3)11-8-6-10(12)7-9-11/h6-9H,4-5H2,1-3H3
InChIKeyWQYCRELNXISZCX-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-diethoxyphosphoryl-N-methylaniline?
The IUPAC name of 4-chloro-N-diethoxyphosphoryl-N-methylaniline (CID 142721975) is 4-chloro-N-diethoxyphosphoryl-N-methylaniline.
What is the SMILES notation for 4-chloro-N-diethoxyphosphoryl-N-methylaniline?
The canonical SMILES for 4-chloro-N-diethoxyphosphoryl-N-methylaniline is CCOP(=O)(OCC)N(C)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-diethoxyphosphoryl-N-methylaniline?
The InChIKey is WQYCRELNXISZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClNO3P/c1-4-15-17(14,16-5-2)13(3)11-8-6-10(12)7-9-11/h6-9H,4-5H2,1-3H3.
What are the key properties of 4-chloro-N-diethoxyphosphoryl-N-methylaniline?
4-chloro-N-diethoxyphosphoryl-N-methylaniline has a molecular weight of 277.69 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-diethoxyphosphoryl-N-methylaniline is sourced from PubChem (CID 142721975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).