N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C19H30BNO3 — CID 170814793

About N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814793) has the molecular formula C19H30BNO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• PubChem CID: 170814793
• Molecular Formula: C19H30BNO3
• Molecular Weight: 331.27 g/mol
• Exact Mass: 331.23
• IUPAC Name: N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
• SMILES: CNCC(=Cc1ccccc1OC(C)C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C19H30BNO3/c1-14(2)22-17-11-9-8-10-15(17)12-16(13-21-7)20-23-18(3,4)19(5,6)24-20/h8-12,14,21H,13H2,1-7H3
• InChIKey: WGEHYYXNQZSXPF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.27
LogP ≤ 5	3.71
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 N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The IUPAC name of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814793) is N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

What is the SMILES notation for N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The canonical SMILES for N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1ccccc1OC(C)C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

The InChIKey is WGEHYYXNQZSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-14(2)22-17-11-9-8-10-15(17)12-16(13-21-7)20-23-18(3,4)19(5,6)24-20/h8-12,14,21H,13H2,1-7H3.

What are the key properties of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?

N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 331.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).