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

C17H27BN2O2 — CID 170814216

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

2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (PubChem CID 170814216) has the molecular formula C17H27BN2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.

Molecular Properties

• Compound Name: 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
• PubChem CID: 170814216
• Molecular Formula: C17H27BN2O2
• Molecular Weight: 302.23 g/mol
• Exact Mass: 302.22
• IUPAC Name: 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
• SMILES: CNCC(=Cc1cccc(N)c1C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C17H27BN2O2/c1-12-13(8-7-9-15(12)19)10-14(11-20-6)18-21-16(2,3)17(4,5)22-18/h7-10,20H,11,19H2,1-6H3
• InChIKey: VHDNUIOSCUOHDV-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 56.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.23
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline (CID 170814216) is 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline.

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

The canonical SMILES for 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is CNCC(=Cc1cccc(N)c1C)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is VHDNUIOSCUOHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O2/c1-12-13(8-7-9-15(12)19)10-14(11-20-6)18-21-16(2,3)17(4,5)22-18/h7-10,20H,11,19H2,1-6H3.

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

2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline has a molecular weight of 302.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline is sourced from PubChem (CID 170814216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).