3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline

C14H15BrNO3P — CID 1005223

IUPAC3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
SMILESCOc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C14H15BrNO3P/c1-18-13-6-8-14(9-7-13)19-20(2,17)16-12-5-3-4-11(15)10-12/h3-10H,1-2H3,(H,16,17)
InChIKeyCTLMGDIMLWZKSM-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.77
Rot. Bonds5

About 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline

3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline (PubChem CID 1005223) has the molecular formula C14H15BrNO3P and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
PubChem CID1005223
Molecular FormulaC14H15BrNO3P
Molecular Weight356.16 g/mol
Exact Mass355.00
IUPAC Name3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
SMILESCOc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C14H15BrNO3P/c1-18-13-6-8-14(9-7-13)19-20(2,17)16-12-5-3-4-11(15)10-12/h3-10H,1-2H3,(H,16,17)
InChIKeyCTLMGDIMLWZKSM-UHFFFAOYSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.77
H-Bond Donors ≤ 51
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 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline?
The IUPAC name of 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline (CID 1005223) is 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline.
What is the SMILES notation for 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline?
The canonical SMILES for 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline is COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline?
The InChIKey is CTLMGDIMLWZKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrNO3P/c1-18-13-6-8-14(9-7-13)19-20(2,17)16-12-5-3-4-11(15)10-12/h3-10H,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline?
3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline has a molecular weight of 356.16 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline is sourced from PubChem (CID 1005223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).