1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine

C16H25BN2O2 — CID 74788754

IUPAC1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine
SMILESCc1nc(C(C)N)ccc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BN2O2/c1-11(18)14-8-7-13(12(2)19-14)9-10-17-20-15(3,4)16(5,6)21-17/h7-11H,18H2,1-6H3/b10-9+
InChIKeyXFDQTLLYAQXVOQ-MDZDMXLPSA-N
MW288.20 g/mol
LogP3.05
Rot. Bonds3

About 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine

1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine (PubChem CID 74788754) has the molecular formula C16H25BN2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine
PubChem CID74788754
Molecular FormulaC16H25BN2O2
Molecular Weight288.20 g/mol
Exact Mass288.20
IUPAC Name1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine
SMILESCc1nc(C(C)N)ccc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H25BN2O2/c1-11(18)14-8-7-13(12(2)19-14)9-10-17-20-15(3,4)16(5,6)21-17/h7-11H,18H2,1-6H3/b10-9+
InChIKeyXFDQTLLYAQXVOQ-MDZDMXLPSA-N
XLogP3.05
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine?
The IUPAC name of 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine (CID 74788754) is 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine.
What is the SMILES notation for 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine?
The canonical SMILES for 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine is Cc1nc(C(C)N)ccc1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine?
The InChIKey is XFDQTLLYAQXVOQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H25BN2O2/c1-11(18)14-8-7-13(12(2)19-14)9-10-17-20-15(3,4)16(5,6)21-17/h7-11H,18H2,1-6H3/b10-9+.
What are the key properties of 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine?
1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine has a molecular weight of 288.20 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 74788754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).