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

C13H13BrNO2P — CID 2305284

IUPAC2-bromo-N-[methyl(phenoxy)phosphoryl]aniline
SMILESCP(=O)(Nc1ccccc1Br)Oc1ccccc1
InChIInChI=1S/C13H13BrNO2P/c1-18(16,17-11-7-3-2-4-8-11)15-13-10-6-5-9-12(13)14/h2-10H,1H3,(H,15,16)
InChIKeyBDAILSJWZNDPDW-UHFFFAOYSA-N
MW326.13 g/mol
LogP4.76
Rot. Bonds4

About 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline

2-bromo-N-[methyl(phenoxy)phosphoryl]aniline (PubChem CID 2305284) has the molecular formula C13H13BrNO2P and a molecular weight of 326.13 g/mol. Its IUPAC name is 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline.

Molecular Properties

Compound Name2-bromo-N-[methyl(phenoxy)phosphoryl]aniline
PubChem CID2305284
Molecular FormulaC13H13BrNO2P
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name2-bromo-N-[methyl(phenoxy)phosphoryl]aniline
SMILESCP(=O)(Nc1ccccc1Br)Oc1ccccc1
InChIInChI=1S/C13H13BrNO2P/c1-18(16,17-11-7-3-2-4-8-11)15-13-10-6-5-9-12(13)14/h2-10H,1H3,(H,15,16)
InChIKeyBDAILSJWZNDPDW-UHFFFAOYSA-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

phenyl N-(3-bromophenyl)-P-methylphosphonamidate
CID 2305287
1-Fluoro-4-{[methyl(phenylamino)phosphoryl]oxy}benzene
CID 752278
Phosphoramidochloridic acid, N-phenyl-, phenyl ester
CID 103959
4-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 1101259
4-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 2306483
2-fluoro-N-[methyl(phenoxy)phosphoryl]aniline
CID 2313145
Phosphonamidic acid, N,P-diphenyl-, phenyl ester
CID 3044786
3-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 1005223
3-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 1049520
2-bromo-N-[(2-methoxyphenoxy)-methylphosphoryl]aniline
CID 1101260
2-bromo-N-[(4-methoxyphenoxy)-methylphosphoryl]aniline
CID 1380463
Phenyl hydrogen 4-aminophenylphosphonate
CID 149698305

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The IUPAC name of 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline (CID 2305284) is 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline.
What is the SMILES notation for 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The canonical SMILES for 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline is CP(=O)(Nc1ccccc1Br)Oc1ccccc1.
What is the InChIKey of 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
The InChIKey is BDAILSJWZNDPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrNO2P/c1-18(16,17-11-7-3-2-4-8-11)15-13-10-6-5-9-12(13)14/h2-10H,1H3,(H,15,16).
What are the key properties of 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline?
2-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 2-bromo-N-[methyl(phenoxy)phosphoryl]aniline is sourced from PubChem (CID 2305284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).