4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C13H19BN2O2 — CID 75486799

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H3,15,16)
InChIKeyYLNRRJSPZCCYGF-UHFFFAOYSA-N
MW246.12 g/mol
LogP1.27
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 75486799) has the molecular formula C13H19BN2O2 and a molecular weight of 246.12 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID75486799
Molecular FormulaC13H19BN2O2
Molecular Weight246.12 g/mol
Exact Mass246.15
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H3,15,16)
InChIKeyYLNRRJSPZCCYGF-UHFFFAOYSA-N
XLogP1.27
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.12
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
4-aminobenzenecarboximidamide;ethane
CID 142339418
2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143103053
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852
4-methylphosphanylbenzenecarboximidamide
CID 156750976
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443
4-(2,2,6,6-tetramethylmorpholin-4-yl)benzenecarboximidamide
CID 102744103
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 75486799) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is YLNRRJSPZCCYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h5-8H,1-4H3,(H3,15,16).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 246.12 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 75486799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).