5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline

C17H21BrNO3P — CID 86305361

IUPAC5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline
SMILESCCOP(=O)(Nc1cc(Br)c(C)cc1-c1ccccc1)OCC
InChIInChI=1S/C17H21BrNO3P/c1-4-21-23(20,22-5-2)19-17-12-16(18)13(3)11-15(17)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyWCJATIUQYPYTSS-UHFFFAOYSA-N
MW398.24 g/mol
LogP6.02
Rot. Bonds7

About 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline

5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline (PubChem CID 86305361) has the molecular formula C17H21BrNO3P and a molecular weight of 398.24 g/mol. Its IUPAC name is 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline.

Molecular Properties

Compound Name5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline
PubChem CID86305361
Molecular FormulaC17H21BrNO3P
Molecular Weight398.24 g/mol
Exact Mass397.04
IUPAC Name5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline
SMILESCCOP(=O)(Nc1cc(Br)c(C)cc1-c1ccccc1)OCC
InChIInChI=1S/C17H21BrNO3P/c1-4-21-23(20,22-5-2)19-17-12-16(18)13(3)11-15(17)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyWCJATIUQYPYTSS-UHFFFAOYSA-N
XLogP6.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.24
LogP ≤ 56.02
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

4-bromo-N-diethoxyphosphoryl-5-methyl-2-phenylaniline
CID 86305405
N-diethoxyphosphoryl-5-methoxy-2-phenylaniline
CID 86305310
2-(4-bromo-2,5-dimethylphenoxy)-N-(2-phenylphenyl)acetamide
CID 2233417
1-N-diethoxyphosphoryl-4-N-ethyl-4-N,2-dimethylbenzene-1,4-diamine
CID 23382952
4-bromo-2,5-dimethyl-N-(2-phenylphenyl)benzenesulfonamide
CID 166373629
1-diethoxyphosphoryl-4-methylnaphthalene
CID 122695096
CID 67826545
CID 67826545
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
3-diethoxyphosphoryl-4-methyl-2-phenyl-1H-pyrrole
CID 132524949
1-bromo-2-(2-methylphenyl)benzene;1-[chloro(ethoxy)phosphoryl]oxyethane;1-(2-diethoxyphosphorylphenyl)-2-methylbenzene
CID 158084971
N-[(2,4-dimethylanilino)-ethoxyphosphoryl]-2,4-dimethylaniline
CID 6431964
N-[4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-2,5-diethoxyphenyl]benzamide
CID 19203095

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline?
The IUPAC name of 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline (CID 86305361) is 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline.
What is the SMILES notation for 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline?
The canonical SMILES for 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline is CCOP(=O)(Nc1cc(Br)c(C)cc1-c1ccccc1)OCC.
What is the InChIKey of 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline?
The InChIKey is WCJATIUQYPYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrNO3P/c1-4-21-23(20,22-5-2)19-17-12-16(18)13(3)11-15(17)14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline?
5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline has a molecular weight of 398.24 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-diethoxyphosphoryl-4-methyl-2-phenylaniline is sourced from PubChem (CID 86305361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).