[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium

C15H18BrNO2P+ — CID 23413448

IUPAC[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium
SMILESC[NH+](C)CP(=O)(Oc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrNO2P/c1-17(2)12-20(18,15-10-8-13(16)9-11-15)19-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/p+1
InChIKeyXQHJPKXZDHJLCN-UHFFFAOYSA-O
MW355.19 g/mol
LogP2.53
Rot. Bonds5

About [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium

[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium (PubChem CID 23413448) has the molecular formula C15H18BrNO2P+ and a molecular weight of 355.19 g/mol. Its IUPAC name is [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium.

Molecular Properties

Compound Name[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium
PubChem CID23413448
Molecular FormulaC15H18BrNO2P+
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium
SMILESC[NH+](C)CP(=O)(Oc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrNO2P/c1-17(2)12-20(18,15-10-8-13(16)9-11-15)19-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/p+1
InChIKeyXQHJPKXZDHJLCN-UHFFFAOYSA-O
XLogP2.53
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[[phenoxy(phenyl)phosphoryl]methyl]azanium
CID 23413440
N,N-dimethyl-1-[(4-methylphenyl)-phenoxyphosphoryl]methanamine
CID 23413425
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
CID 11864281
1-bromo-4-[(R)-chloro(diphenoxyphosphoryl)methyl]benzene
CID 94035129
(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
CID 21179974
[methyl-[[methyl(phenoxy)phosphoryl]amino]phosphoryl]oxybenzene
CID 11865181
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
argon;[chloro(phenoxy)phosphoryl]oxybenzene
CID 159408422
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
triphenyl phosphate;hydrate
CID 66881958

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium?
The IUPAC name of [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium (CID 23413448) is [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium.
What is the SMILES notation for [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium?
The canonical SMILES for [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium is C[NH+](C)CP(=O)(Oc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium?
The InChIKey is XQHJPKXZDHJLCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17BrNO2P/c1-17(2)12-20(18,15-10-8-13(16)9-11-15)19-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/p+1.
What are the key properties of [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium?
[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium has a molecular weight of 355.19 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium is sourced from PubChem (CID 23413448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).