4-bromo-N-[methyl(phenoxy)phosphoryl]aniline

C13H13BrNO2P — CID 11864281

IUPAC4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
SMILESC[P@@](=O)(Nc1ccc(Br)cc1)Oc1ccccc1
InChIInChI=1S/C13H13BrNO2P/c1-18(16,17-13-5-3-2-4-6-13)15-12-9-7-11(14)8-10-12/h2-10H,1H3,(H,15,16)/t18-/m0/s1
InChIKeyLLHOGDYDZMFAGL-SFHVURJKSA-N
MW326.13 g/mol
LogP4.76
Rot. Bonds4

About 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline

4-bromo-N-[methyl(phenoxy)phosphoryl]aniline (PubChem CID 11864281) has the molecular formula C13H13BrNO2P and a molecular weight of 326.13 g/mol. Its IUPAC name is 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline.

Molecular Properties

Compound Name4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
PubChem CID11864281
Molecular FormulaC13H13BrNO2P
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name4-bromo-N-[methyl(phenoxy)phosphoryl]aniline
SMILESC[P@@](=O)(Nc1ccc(Br)cc1)Oc1ccccc1
InChIInChI=1S/C13H13BrNO2P/c1-18(16,17-13-5-3-2-4-6-13)15-12-9-7-11(14)8-10-12/h2-10H,1H3,(H,15,16)/t18-/m0/s1
InChIKeyLLHOGDYDZMFAGL-SFHVURJKSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 54.76
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

[methyl-[[methyl(phenoxy)phosphoryl]amino]phosphoryl]oxybenzene
CID 11865181
N-[methyl(phenoxy)phosphoryl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 11860448
N-bis(4-methylphenoxy)phosphoryl-4-bromoaniline
CID 2067688
N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
3-bromo-N-[(4-ethylphenoxy)-methylphosphoryl]aniline
CID 11861782
3-bromo-N-[methyl-(4-propan-2-ylphenoxy)phosphoryl]aniline
CID 11861683
N-[(4-chlorophenoxy)-methylphosphoryl]-4-propan-2-yloxyaniline
CID 11860033
N-[methyl(phenoxy)phosphoryl]-1,3-benzothiazol-2-amine
CID 71395207
[amino(methyl)phosphoryl]oxybenzene
CID 11864135
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792
[(4-bromophenyl)-phenoxyphosphoryl]methyl-dimethylazanium
CID 23413448
N-[(2-fluorophenoxy)-methylphosphoryl]-4-methylaniline
CID 2313149

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The IUPAC name of 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline (CID 11864281) is 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline.
What is the SMILES notation for 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The canonical SMILES for 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline is C[P@@](=O)(Nc1ccc(Br)cc1)Oc1ccccc1.
What is the InChIKey of 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The InChIKey is LLHOGDYDZMFAGL-SFHVURJKSA-N. The full InChI is InChI=1S/C13H13BrNO2P/c1-18(16,17-13-5-3-2-4-6-13)15-12-9-7-11(14)8-10-12/h2-10H,1H3,(H,15,16)/t18-/m0/s1.
What are the key properties of 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
4-bromo-N-[methyl(phenoxy)phosphoryl]aniline has a molecular weight of 326.13 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[methyl(phenoxy)phosphoryl]aniline is sourced from PubChem (CID 11864281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).