3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline

C14H15BrNO3P — CID 1049520

IUPAC3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
SMILESCOc1ccccc1OP(C)(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H15BrNO3P/c1-18-13-8-3-4-9-14(13)19-20(2,17)16-12-7-5-6-11(15)10-12/h3-10H,1-2H3,(H,16,17)
InChIKeyGGAVBASRIWXGOJ-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.77
Rot. Bonds5

About 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline

3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline (PubChem CID 1049520) has the molecular formula C14H15BrNO3P and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
PubChem CID1049520
Molecular FormulaC14H15BrNO3P
Molecular Weight356.16 g/mol
Exact Mass355.00
IUPAC Name3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
SMILESCOc1ccccc1OP(C)(=O)Nc1cccc(Br)c1
InChIInChI=1S/C14H15BrNO3P/c1-18-13-8-3-4-9-14(13)19-20(2,17)16-12-7-5-6-11(15)10-12/h3-10H,1-2H3,(H,16,17)
InChIKeyGGAVBASRIWXGOJ-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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Related Compounds

Methylphosphonoamidate, o-(2-methoxyphenyl)-N-phenyl-
CID 624025
phenyl N-(3-bromophenyl)-P-methylphosphonamidate
CID 2305287
4-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 1101259
4-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 2306483
4-methoxy-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 813791
3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 1005223
2-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 1101260
N-bis(2-methoxyphenoxy)phosphoryl-4-bromoaniline
CID 1618187
2-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 2305284
2-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 1380463
Methylphosphonoamidate, o-(2-methoxyphenyl)-N-(2-fluorophenyl)-
CID 580294
4-fluoro-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 604057

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline?
The IUPAC name of 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline (CID 1049520) is 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline.
What is the SMILES notation for 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline?
The canonical SMILES for 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline is COc1ccccc1OP(C)(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline?
The InChIKey is GGAVBASRIWXGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrNO3P/c1-18-13-8-3-4-9-14(13)19-20(2,17)16-12-7-5-6-11(15)10-12/h3-10H,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline?
3-bromo-N-[(2-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-[(2-methoxyphenoxy)-methylphosphoryl]aniline is sourced from PubChem (CID 1049520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).