3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C28H32BBr2IN6O2 — CID 160898346

About 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160898346) has the molecular formula C28H32BBr2IN6O2 and a molecular weight of 782.13 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 160898346
• Molecular Formula: C28H32BBr2IN6O2
• Molecular Weight: 782.13 g/mol
• Exact Mass: 780.01
• IUPAC Name: 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2cc(Br)cnc2N)cc1.Nc1ncc(Br)cc1I
• InChI: InChI=1S/C12H18BNO2.C11H10BrN3.C5H4BrIN2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-10(11(14)15-6-8)7-1-3-9(13)4-2-7;6-3-1-4(7)5(8)9-2-3/h5-8H,14H2,1-4H3;1-6H,13H2,(H2,14,15);1-2H,(H2,8,9)
• InChIKey: SPEDCLLDLKUDBM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 148.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.13
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160898346) is 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2cc(Br)cnc2N)cc1.Nc1ncc(Br)cc1I.

What is the InChIKey of 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is SPEDCLLDLKUDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2.C11H10BrN3.C5H4BrIN2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-10(11(14)15-6-8)7-1-3-9(13)4-2-7;6-3-1-4(7)5(8)9-2-3/h5-8H,14H2,1-4H3;1-6H,13H2,(H2,14,15);1-2H,(H2,8,9).

What are the key properties of 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 782.13 g/mol, XLogP of 6.27, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-5-bromopyridin-2-amine;5-bromo-3-iodopyridin-2-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160898346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).