2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline

C19H23BN2O3 — CID 163719608

IUPAC2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H23BN2O3/c1-13(23-17-9-7-6-8-16(17)21)14-10-15(12-22-11-14)20-24-18(2,3)19(4,5)25-20/h6-12H,1,21H2,2-5H3
InChIKeyKQJNVBJDFOCNOT-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.01
Rot. Bonds4

About 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline

2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline (PubChem CID 163719608) has the molecular formula C19H23BN2O3 and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline.

Molecular Properties

Compound Name2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline
PubChem CID163719608
Molecular FormulaC19H23BN2O3
Molecular Weight338.22 g/mol
Exact Mass338.18
IUPAC Name2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline
SMILESC=C(Oc1ccccc1N)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H23BN2O3/c1-13(23-17-9-7-6-8-16(17)21)14-10-15(12-22-11-14)20-24-18(2,3)19(4,5)25-20/h6-12H,1,21H2,2-5H3
InChIKeyKQJNVBJDFOCNOT-UHFFFAOYSA-N
XLogP3.01
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline?
The IUPAC name of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline (CID 163719608) is 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline.
What is the SMILES notation for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline?
The canonical SMILES for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline is C=C(Oc1ccccc1N)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline?
The InChIKey is KQJNVBJDFOCNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O3/c1-13(23-17-9-7-6-8-16(17)21)14-10-15(12-22-11-14)20-24-18(2,3)19(4,5)25-20/h6-12H,1,21H2,2-5H3.
What are the key properties of 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline?
2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline has a molecular weight of 338.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenoxy]aniline is sourced from PubChem (CID 163719608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).