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

C20H25BrNO3P — CID 2828494

IUPACN-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline
SMILESCC1CCOP(=O)(C(Nc2ccc(C(C)C)cc2)c2ccc(Br)cc2)O1
InChIInChI=1S/C20H25BrNO3P/c1-14(2)16-6-10-19(11-7-16)22-20(17-4-8-18(21)9-5-17)26(23)24-13-12-15(3)25-26/h4-11,14-15,20,22H,12-13H2,1-3H3
InChIKeyUEIQKGORCSFFPI-UHFFFAOYSA-N
MW438.30 g/mol
LogP6.70
Rot. Bonds5

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

N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline (PubChem CID 2828494) has the molecular formula C20H25BrNO3P and a molecular weight of 438.30 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline
PubChem CID2828494
Molecular FormulaC20H25BrNO3P
Molecular Weight438.30 g/mol
Exact Mass437.08
IUPAC NameN-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline
SMILESCC1CCOP(=O)(C(Nc2ccc(C(C)C)cc2)c2ccc(Br)cc2)O1
InChIInChI=1S/C20H25BrNO3P/c1-14(2)16-6-10-19(11-7-16)22-20(17-4-8-18(21)9-5-17)26(23)24-13-12-15(3)25-26/h4-11,14-15,20,22H,12-13H2,1-3H3
InChIKeyUEIQKGORCSFFPI-UHFFFAOYSA-N
XLogP6.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline?
The IUPAC name of N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline (CID 2828494) is N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline.
What is the SMILES notation for N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline?
The canonical SMILES for N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline is CC1CCOP(=O)(C(Nc2ccc(C(C)C)cc2)c2ccc(Br)cc2)O1.
What is the InChIKey of N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline?
The InChIKey is UEIQKGORCSFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrNO3P/c1-14(2)16-6-10-19(11-7-16)22-20(17-4-8-18(21)9-5-17)26(23)24-13-12-15(3)25-26/h4-11,14-15,20,22H,12-13H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline?
N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline has a molecular weight of 438.30 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)methyl]-4-propan-2-ylaniline is sourced from PubChem (CID 2828494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).