3-dimethylphosphoryl-5-methoxyaniline

C9H14NO2P — CID 118168433

IUPAC3-dimethylphosphoryl-5-methoxyaniline
SMILESCOc1cc(N)cc(P(C)(C)=O)c1
InChIInChI=1S/C9H14NO2P/c1-12-8-4-7(10)5-9(6-8)13(2,3)11/h4-6H,10H2,1-3H3
InChIKeyQYVTWRJKEKLWLB-UHFFFAOYSA-N
MW199.19 g/mol
LogP1.53
Rot. Bonds2

About 3-dimethylphosphoryl-5-methoxyaniline

3-dimethylphosphoryl-5-methoxyaniline (PubChem CID 118168433) has the molecular formula C9H14NO2P and a molecular weight of 199.19 g/mol. Its IUPAC name is 3-dimethylphosphoryl-5-methoxyaniline.

Molecular Properties

Compound Name3-dimethylphosphoryl-5-methoxyaniline
PubChem CID118168433
Molecular FormulaC9H14NO2P
Molecular Weight199.19 g/mol
Exact Mass199.08
IUPAC Name3-dimethylphosphoryl-5-methoxyaniline
SMILESCOc1cc(N)cc(P(C)(C)=O)c1
InChIInChI=1S/C9H14NO2P/c1-12-8-4-7(10)5-9(6-8)13(2,3)11/h4-6H,10H2,1-3H3
InChIKeyQYVTWRJKEKLWLB-UHFFFAOYSA-N
XLogP1.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethylphosphoryl-5-methoxyaniline?
The IUPAC name of 3-dimethylphosphoryl-5-methoxyaniline (CID 118168433) is 3-dimethylphosphoryl-5-methoxyaniline.
What is the SMILES notation for 3-dimethylphosphoryl-5-methoxyaniline?
The canonical SMILES for 3-dimethylphosphoryl-5-methoxyaniline is COc1cc(N)cc(P(C)(C)=O)c1.
What is the InChIKey of 3-dimethylphosphoryl-5-methoxyaniline?
The InChIKey is QYVTWRJKEKLWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2P/c1-12-8-4-7(10)5-9(6-8)13(2,3)11/h4-6H,10H2,1-3H3.
What are the key properties of 3-dimethylphosphoryl-5-methoxyaniline?
3-dimethylphosphoryl-5-methoxyaniline has a molecular weight of 199.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethylphosphoryl-5-methoxyaniline is sourced from PubChem (CID 118168433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).