4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine

C40H62BBrN8O6P2 — CID 167653679

About 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine

4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine (PubChem CID 167653679) has the molecular formula C40H62BBrN8O6P2 and a molecular weight of 903.65 g/mol. Its IUPAC name is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine
• PubChem CID: 167653679
• Molecular Formula: C40H62BBrN8O6P2
• Molecular Weight: 903.65 g/mol
• Exact Mass: 902.35
• IUPAC Name: 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine
• SMILES: CC1(C)OB(c2cnn(CCN3CCOCC3)c2)OC1(C)C.CP(C)(=O)c1cc(-c2cnn(CCN3CCOCC3)c2)ccc1N.CP(C)(=O)c1cc(Br)ccc1N
• InChI: InChI=1S/C17H25N4O2P.C15H26BN3O3.C8H11BrNOP/c1-24(2,22)17-11-14(3-4-16(17)18)15-12-19-21(13-15)6-5-20-7-9-23-10-8-20;1-14(2)15(3,4)22-16(21-14)13-11-17-19(12-13)6-5-18-7-9-20-10-8-18;1-12(2,11)8-5-6(9)3-4-7(8)10/h3-4,11-13H,5-10,18H2,1-2H3;11-12H,5-10H2,1-4H3;3-5H,10H2,1-2H3
• InChIKey: QYDLBPQTWLRSBV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 165.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine?

The IUPAC name of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine (CID 167653679) is 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine.

What is the SMILES notation for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine?

The canonical SMILES for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine is CC1(C)OB(c2cnn(CCN3CCOCC3)c2)OC1(C)C.CP(C)(=O)c1cc(-c2cnn(CCN3CCOCC3)c2)ccc1N.CP(C)(=O)c1cc(Br)ccc1N.

What is the InChIKey of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine?

The InChIKey is QYDLBPQTWLRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N4O2P.C15H26BN3O3.C8H11BrNOP/c1-24(2,22)17-11-14(3-4-16(17)18)15-12-19-21(13-15)6-5-20-7-9-23-10-8-20;1-14(2)15(3,4)22-16(21-14)13-11-17-19(12-13)6-5-18-7-9-20-10-8-18;1-12(2,11)8-5-6(9)3-4-7(8)10/h3-4,11-13H,5-10,18H2,1-2H3;11-12H,5-10H2,1-4H3;3-5H,10H2,1-2H3.

What are the key properties of 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine?

4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine has a molecular weight of 903.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-dimethylphosphorylaniline;2-dimethylphosphoryl-4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]aniline;4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 167653679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).