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

C17H28BNO2 — CID 56737687

IUPAC2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H28BNO2/c1-15(2,3)19-12-13-8-10-14(11-9-13)18-20-16(4,5)17(6,7)21-18/h8-11,19H,12H2,1-7H3
InChIKeyQJBWHEPPDGGWLQ-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.87
Rot. Bonds3

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

2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine (PubChem CID 56737687) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine
PubChem CID56737687
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC Name2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H28BNO2/c1-15(2,3)19-12-13-8-10-14(11-9-13)18-20-16(4,5)17(6,7)21-18/h8-11,19H,12H2,1-7H3
InChIKeyQJBWHEPPDGGWLQ-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine (CID 56737687) is 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine is CC(C)(C)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine?
The InChIKey is QJBWHEPPDGGWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2/c1-15(2,3)19-12-13-8-10-14(11-9-13)18-20-16(4,5)17(6,7)21-18/h8-11,19H,12H2,1-7H3.
What are the key properties of 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine?
2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine has a molecular weight of 289.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 56737687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).