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

C17H28BNO2 — CID 79662983

IUPACN-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BNO2/c1-7-12-19(6)13-14-10-8-9-11-15(14)18-20-16(2,3)17(4,5)21-18/h8-11H,7,12-13H2,1-6H3
InChIKeyKOMJYFMLURZLLI-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.83
Rot. Bonds5

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

N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 79662983) has the molecular formula C17H28BNO2 and a molecular weight of 289.23 g/mol. Its IUPAC name is N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
PubChem CID79662983
Molecular FormulaC17H28BNO2
Molecular Weight289.23 g/mol
Exact Mass289.22
IUPAC NameN-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCN(C)Cc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BNO2/c1-7-12-19(6)13-14-10-8-9-11-15(14)18-20-16(2,3)17(4,5)21-18/h8-11H,7,12-13H2,1-6H3
InChIKeyKOMJYFMLURZLLI-UHFFFAOYSA-N
XLogP2.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine (CID 79662983) is N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine is CCCN(C)Cc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is KOMJYFMLURZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO2/c1-7-12-19(6)13-14-10-8-9-11-15(14)18-20-16(2,3)17(4,5)21-18/h8-11H,7,12-13H2,1-6H3.
What are the key properties of N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine?
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 289.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79662983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).