2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline

C20H19BrNOP — CID 11101423

IUPAC2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline
SMILESCN(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H19BrNOP/c1-22(20-15-9-8-14-19(20)21)16-24(23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3
InChIKeyKTLHWVUKXIDLEO-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.86
Rot. Bonds5

About 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline

2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline (PubChem CID 11101423) has the molecular formula C20H19BrNOP and a molecular weight of 400.26 g/mol. Its IUPAC name is 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline
PubChem CID11101423
Molecular FormulaC20H19BrNOP
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Name2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline
SMILESCN(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C20H19BrNOP/c1-22(20-15-9-8-14-19(20)21)16-24(23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3
InChIKeyKTLHWVUKXIDLEO-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline?
The IUPAC name of 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline (CID 11101423) is 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline.
What is the SMILES notation for 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline?
The canonical SMILES for 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline is CN(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline?
The InChIKey is KTLHWVUKXIDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrNOP/c1-22(20-15-9-8-14-19(20)21)16-24(23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,16H2,1H3.
What are the key properties of 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline?
2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline has a molecular weight of 400.26 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(diphenylphosphorylmethyl)-N-methylaniline is sourced from PubChem (CID 11101423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).