4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline

C18H20Br2NO3P — CID 2827095

IUPAC4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
SMILESCC1(C)COP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)OC1
InChIInChI=1S/C18H20Br2NO3P/c1-18(2)11-23-25(22,24-12-18)17(13-3-5-14(19)6-4-13)21-16-9-7-15(20)8-10-16/h3-10,17,21H,11-12H2,1-2H3
InChIKeyGCNWVDQYJQTCGF-UHFFFAOYSA-N
MW489.14 g/mol
LogP6.59
Rot. Bonds4

About 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline

4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline (PubChem CID 2827095) has the molecular formula C18H20Br2NO3P and a molecular weight of 489.14 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
PubChem CID2827095
Molecular FormulaC18H20Br2NO3P
Molecular Weight489.14 g/mol
Exact Mass486.95
IUPAC Name4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline
SMILESCC1(C)COP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)OC1
InChIInChI=1S/C18H20Br2NO3P/c1-18(2)11-23-25(22,24-12-18)17(13-3-5-14(19)6-4-13)21-16-9-7-15(20)8-10-16/h3-10,17,21H,11-12H2,1-2H3
InChIKeyGCNWVDQYJQTCGF-UHFFFAOYSA-N
XLogP6.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.14
LogP ≤ 56.59
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)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline (CID 2827095) is 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline is CC1(C)COP(=O)(C(Nc2ccc(Br)cc2)c2ccc(Br)cc2)OC1.
What is the InChIKey of 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
The InChIKey is GCNWVDQYJQTCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2NO3P/c1-18(2)11-23-25(22,24-12-18)17(13-3-5-14(19)6-4-13)21-16-9-7-15(20)8-10-16/h3-10,17,21H,11-12H2,1-2H3.
What are the key properties of 4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline?
4-bromo-N-[(4-bromophenyl)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline has a molecular weight of 489.14 g/mol, XLogP of 6.59, 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)-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]aniline is sourced from PubChem (CID 2827095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).