4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline

C15H17ClNO3P — CID 612304

IUPAC4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline
SMILESCOP(=O)(OC)C(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H17ClNO3P/c1-19-21(18,20-2)15(12-6-4-3-5-7-12)17-14-10-8-13(16)9-11-14/h3-11,15,17H,1-2H3
InChIKeyKONUECVLMWQWKY-UHFFFAOYSA-N
MW325.73 g/mol
LogP4.94
Rot. Bonds6

About 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline

4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline (PubChem CID 612304) has the molecular formula C15H17ClNO3P and a molecular weight of 325.73 g/mol. Its IUPAC name is 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline
PubChem CID612304
Molecular FormulaC15H17ClNO3P
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline
SMILESCOP(=O)(OC)C(Nc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C15H17ClNO3P/c1-19-21(18,20-2)15(12-6-4-3-5-7-12)17-14-10-8-13(16)9-11-14/h3-11,15,17H,1-2H3
InChIKeyKONUECVLMWQWKY-UHFFFAOYSA-N
XLogP4.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[dimethoxyphosphoryl(phenyl)methyl]aniline?
The IUPAC name of 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline (CID 612304) is 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline is COP(=O)(OC)C(Nc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline?
The InChIKey is KONUECVLMWQWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClNO3P/c1-19-21(18,20-2)15(12-6-4-3-5-7-12)17-14-10-8-13(16)9-11-14/h3-11,15,17H,1-2H3.
What are the key properties of 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline?
4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline has a molecular weight of 325.73 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[dimethoxyphosphoryl(phenyl)methyl]aniline is sourced from PubChem (CID 612304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).