N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

C16H23BN2O2 — CID 123732920

IUPACN-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)14(10-18)12-19-11-13-8-6-5-7-9-13/h5-10,12,14,18H,11H2,1-4H3/b18-10+,19-12+
InChIKeySOGXPGRJNFMUNP-UBIAKTOFSA-N
MW286.18 g/mol
LogP3.37
Rot. Bonds5

About N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine

N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (PubChem CID 123732920) has the molecular formula C16H23BN2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.

Molecular Properties

Compound NameN-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
PubChem CID123732920
Molecular FormulaC16H23BN2O2
Molecular Weight286.18 g/mol
Exact Mass286.19
IUPAC NameN-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine
SMILES[H]/N=C/C(/C=N/Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)14(10-18)12-19-11-13-8-6-5-7-9-13/h5-10,12,14,18H,11H2,1-4H3/b18-10+,19-12+
InChIKeySOGXPGRJNFMUNP-UBIAKTOFSA-N
XLogP3.37
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The IUPAC name of N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine (CID 123732920) is N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine.
What is the SMILES notation for N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The canonical SMILES for N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is [H]/N=C/C(/C=N/Cc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
The InChIKey is SOGXPGRJNFMUNP-UBIAKTOFSA-N. The full InChI is InChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)14(10-18)12-19-11-13-8-6-5-7-9-13/h5-10,12,14,18H,11H2,1-4H3/b18-10+,19-12+.
What are the key properties of N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine?
N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine has a molecular weight of 286.18 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propane-1,3-diimine is sourced from PubChem (CID 123732920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).