[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C14H25BN2O3 — CID 163198737

IUPAC[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCN(C)c1cc(B(O)OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C14H25BN2O3/c1-7-17(6)12-10-11(8-9-16-12)15(19)20-14(4,5)13(2,3)18/h8-10,18-19H,7H2,1-6H3
InChIKeyCUKHPVFNRNOWBI-UHFFFAOYSA-N
MW280.18 g/mol
LogP0.79
Rot. Bonds6

About [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 163198737) has the molecular formula C14H25BN2O3 and a molecular weight of 280.18 g/mol. Its IUPAC name is [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID163198737
Molecular FormulaC14H25BN2O3
Molecular Weight280.18 g/mol
Exact Mass280.20
IUPAC Name[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCN(C)c1cc(B(O)OC(C)(C)C(C)(C)O)ccn1
InChIInChI=1S/C14H25BN2O3/c1-7-17(6)12-10-11(8-9-16-12)15(19)20-14(4,5)13(2,3)18/h8-10,18-19H,7H2,1-6H3
InChIKeyCUKHPVFNRNOWBI-UHFFFAOYSA-N
XLogP0.79
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 163198737) is [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCN(C)c1cc(B(O)OC(C)(C)C(C)(C)O)ccn1.
What is the InChIKey of [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is CUKHPVFNRNOWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN2O3/c1-7-17(6)12-10-11(8-9-16-12)15(19)20-14(4,5)13(2,3)18/h8-10,18-19H,7H2,1-6H3.
What are the key properties of [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 280.18 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(methyl)amino]-4-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 163198737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).