N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine

C26H46BNO2 — CID 634441

IUPACN-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCCCCC1OB(c2ccccc2)OCC1NCC
InChIInChI=1S/C26H46BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(28-4-2)23-29-27(30-26)24-20-17-16-18-21-24/h16-18,20-21,25-26,28H,3-15,19,22-23H2,1-2H3
InChIKeyATDVEIYOABDBNQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.26
Rot. Bonds17

About N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine

N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine (PubChem CID 634441) has the molecular formula C26H46BNO2 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine.

Molecular Properties

Compound NameN-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine
PubChem CID634441
Molecular FormulaC26H46BNO2
Molecular Weight415.47 g/mol
Exact Mass415.36
IUPAC NameN-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine
SMILESCCCCCCCCCCCCCCCC1OB(c2ccccc2)OCC1NCC
InChIInChI=1S/C26H46BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(28-4-2)23-29-27(30-26)24-20-17-16-18-21-24/h16-18,20-21,25-26,28H,3-15,19,22-23H2,1-2H3
InChIKeyATDVEIYOABDBNQ-UHFFFAOYSA-N
XLogP6.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine?
The IUPAC name of N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine (CID 634441) is N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine.
What is the SMILES notation for N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine?
The canonical SMILES for N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine is CCCCCCCCCCCCCCCC1OB(c2ccccc2)OCC1NCC.
What is the InChIKey of N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine?
The InChIKey is ATDVEIYOABDBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46BNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-26-25(28-4-2)23-29-27(30-26)24-20-17-16-18-21-24/h16-18,20-21,25-26,28H,3-15,19,22-23H2,1-2H3.
What are the key properties of N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine?
N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine has a molecular weight of 415.47 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-pentadecyl-2-phenyl-1,3,2-dioxaborinan-5-amine is sourced from PubChem (CID 634441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).