N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride

C19H33BClNO2 — CID 71306598

About N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride

N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 71306598) has the molecular formula C19H33BClNO2 and a molecular weight of 353.74 g/mol. Its IUPAC name is N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride
• PubChem CID: 71306598
• Molecular Formula: C19H33BClNO2
• Molecular Weight: 353.74 g/mol
• Exact Mass: 353.23
• IUPAC Name: N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride
• SMILES: CCCN(CCC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl
• InChI: InChI=1S/C19H32BNO2.ClH/c1-7-13-21(14-8-2)15-16-9-11-17(12-10-16)20-22-18(3,4)19(5,6)23-20;/h9-12H,7-8,13-15H2,1-6H3;1H
• InChIKey: LBLBBROUMQVVFY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride?

The IUPAC name of N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride (CID 71306598) is N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride.

What is the SMILES notation for N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride?

The canonical SMILES for N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride is CCCN(CCC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.

What is the InChIKey of N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride?

The InChIKey is LBLBBROUMQVVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO2.ClH/c1-7-13-21(14-8-2)15-16-9-11-17(12-10-16)20-22-18(3,4)19(5,6)23-20;/h9-12H,7-8,13-15H2,1-6H3;1H.

What are the key properties of N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride?

N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 353.74 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-propyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 71306598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).