2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine

C24H27BN2O3 — CID 68843961

About 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine

2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine (PubChem CID 68843961) has the molecular formula C24H27BN2O3 and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine
• PubChem CID: 68843961
• Molecular Formula: C24H27BN2O3
• Molecular Weight: 402.30 g/mol
• Exact Mass: 402.21
• IUPAC Name: 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine
• SMILES: CC1(C)OB(c2cc(OCc3ccccc3)cc(-c3ncccc3N)c2)OC1(C)C
• InChI: InChI=1S/C24H27BN2O3/c1-23(2)24(3,4)30-25(29-23)19-13-18(22-21(26)11-8-12-27-22)14-20(15-19)28-16-17-9-6-5-7-10-17/h5-15H,16,26H2,1-4H3
• InChIKey: RSEXRJZTGXKQOE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 66.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.30
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine?

The IUPAC name of 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine (CID 68843961) is 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine.

What is the SMILES notation for 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine?

The canonical SMILES for 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine is CC1(C)OB(c2cc(OCc3ccccc3)cc(-c3ncccc3N)c2)OC1(C)C.

What is the InChIKey of 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine?

The InChIKey is RSEXRJZTGXKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BN2O3/c1-23(2)24(3,4)30-25(29-23)19-13-18(22-21(26)11-8-12-27-22)14-20(15-19)28-16-17-9-6-5-7-10-17/h5-15H,16,26H2,1-4H3.

What are the key properties of 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine?

2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine has a molecular weight of 402.30 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine is sourced from PubChem (CID 68843961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).