3-(diethoxyphosphorylmethoxy)-4-methylaniline

C12H20NO4P — CID 59810332

IUPAC3-(diethoxyphosphorylmethoxy)-4-methylaniline
SMILESCCOP(=O)(COc1cc(N)ccc1C)OCC
InChIInChI=1S/C12H20NO4P/c1-4-16-18(14,17-5-2)9-15-12-8-11(13)7-6-10(12)3/h6-8H,4-5,9,13H2,1-3H3
InChIKeyHYVQYDGLJTVYMD-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.18
Rot. Bonds7

About 3-(diethoxyphosphorylmethoxy)-4-methylaniline

3-(diethoxyphosphorylmethoxy)-4-methylaniline (PubChem CID 59810332) has the molecular formula C12H20NO4P and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethoxy)-4-methylaniline.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethoxy)-4-methylaniline
PubChem CID59810332
Molecular FormulaC12H20NO4P
Molecular Weight273.27 g/mol
Exact Mass273.11
IUPAC Name3-(diethoxyphosphorylmethoxy)-4-methylaniline
SMILESCCOP(=O)(COc1cc(N)ccc1C)OCC
InChIInChI=1S/C12H20NO4P/c1-4-16-18(14,17-5-2)9-15-12-8-11(13)7-6-10(12)3/h6-8H,4-5,9,13H2,1-3H3
InChIKeyHYVQYDGLJTVYMD-UHFFFAOYSA-N
XLogP3.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
CID 59810072
3-(ethoxymethoxy)-4-methylaniline
CID 65364310
3-diethoxyphosphoryl-4-methylaniline
CID 166610077
3-(methoxymethoxy)-4-methylaniline
CID 65365143
3-hexadecoxy-4-methylaniline
CID 57081496
3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
CID 82097221
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
2-(5-amino-2-methylphenoxy)acetonitrile
CID 43520229
2-(5-amino-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 54957007
2-(5-amino-2-methylphenoxy)-N-butylacetamide
CID 54956173
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethoxy)-4-methylaniline?
The IUPAC name of 3-(diethoxyphosphorylmethoxy)-4-methylaniline (CID 59810332) is 3-(diethoxyphosphorylmethoxy)-4-methylaniline.
What is the SMILES notation for 3-(diethoxyphosphorylmethoxy)-4-methylaniline?
The canonical SMILES for 3-(diethoxyphosphorylmethoxy)-4-methylaniline is CCOP(=O)(COc1cc(N)ccc1C)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethoxy)-4-methylaniline?
The InChIKey is HYVQYDGLJTVYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO4P/c1-4-16-18(14,17-5-2)9-15-12-8-11(13)7-6-10(12)3/h6-8H,4-5,9,13H2,1-3H3.
What are the key properties of 3-(diethoxyphosphorylmethoxy)-4-methylaniline?
3-(diethoxyphosphorylmethoxy)-4-methylaniline has a molecular weight of 273.27 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethoxy)-4-methylaniline is sourced from PubChem (CID 59810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).