4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline

C17H18Br2NO3P — CID 2827084

IUPAC4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
SMILESCC1CCOP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1
InChIInChI=1S/C17H18Br2NO3P/c1-12-10-11-22-24(21,23-12)17(13-2-4-14(18)5-3-13)20-16-8-6-15(19)7-9-16/h2-9,12,17,20H,10-11H2,1H3
InChIKeyBOVVATZIAPROOQ-UHFFFAOYSA-N
MW475.12 g/mol
LogP6.34
Rot. Bonds4

About 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline

4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline (PubChem CID 2827084) has the molecular formula C17H18Br2NO3P and a molecular weight of 475.12 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
PubChem CID2827084
Molecular FormulaC17H18Br2NO3P
Molecular Weight475.12 g/mol
Exact Mass472.94
IUPAC Name4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
SMILESCC1CCOP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1
InChIInChI=1S/C17H18Br2NO3P/c1-12-10-11-22-24(21,23-12)17(13-2-4-14(18)5-3-13)20-16-8-6-15(19)7-9-16/h2-9,12,17,20H,10-11H2,1H3
InChIKeyBOVVATZIAPROOQ-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.12
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline (CID 2827084) is 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline is CC1CCOP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)O1.
What is the InChIKey of 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The InChIKey is BOVVATZIAPROOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2NO3P/c1-12-10-11-22-24(21,23-12)17(13-2-4-14(18)5-3-13)20-16-8-6-15(19)7-9-16/h2-9,12,17,20H,10-11H2,1H3.
What are the key properties of 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline has a molecular weight of 475.12 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline is sourced from PubChem (CID 2827084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).