2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

C18H25BN2O2 — CID 170814506

About 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (PubChem CID 170814506) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

• Compound Name: 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
• PubChem CID: 170814506
• Molecular Formula: C18H25BN2O2
• Molecular Weight: 312.22 g/mol
• Exact Mass: 312.20
• IUPAC Name: 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
• SMILES: CNCC(=Cc1ccc(C)c(C#N)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H25BN2O2/c1-13-7-8-14(9-15(13)11-20)10-16(12-21-6)19-22-17(2,3)18(4,5)23-19/h7-10,21H,12H2,1-6H3
• InChIKey: VMDVZIBCXFUXQG-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 54.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.22
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?

The IUPAC name of 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (CID 170814506) is 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

What is the SMILES notation for 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?

The canonical SMILES for 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is CNCC(=Cc1ccc(C)c(C#N)c1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?

The InChIKey is VMDVZIBCXFUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-13-7-8-14(9-15(13)11-20)10-16(12-21-6)19-22-17(2,3)18(4,5)23-19/h7-10,21H,12H2,1-6H3.

What are the key properties of 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?

2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 312.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 170814506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).