[6-(benzylamino)-3-pyridinyl]boronic acid

C12H13BN2O2 — CID 118734755

IUPAC[6-(benzylamino)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C12H13BN2O2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9,16-17H,8H2,(H,14,15)
InChIKeyLOCLWBUANJUGAZ-UHFFFAOYSA-N
MW228.06 g/mol
LogP0.37
Rot. Bonds4

About [6-(benzylamino)-3-pyridinyl]boronic acid

[6-(benzylamino)-3-pyridinyl]boronic acid (PubChem CID 118734755) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol. Its IUPAC name is [6-(benzylamino)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(benzylamino)-3-pyridinyl]boronic acid
PubChem CID118734755
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Name[6-(benzylamino)-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(NCc2ccccc2)nc1
InChIInChI=1S/C12H13BN2O2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9,16-17H,8H2,(H,14,15)
InChIKeyLOCLWBUANJUGAZ-UHFFFAOYSA-N
XLogP0.37
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-phenylpyridin-2-amine
CID 24949412
N-benzyl-5-ethylpyridin-2-amine
CID 53404811
N-benzyl-5-ethenylpyridin-2-amine
CID 102546692
N-benzyl-5-cyclopropylpyridin-2-amine
CID 171486332
N-benzyl-5-[(4-methylphenyl)methyl]pyridin-2-amine
CID 10334318
N-[6-(benzylamino)-3-pyridinyl]propanamide
CID 110178661
2-[amino-[6-(benzylamino)-3-pyridinyl]methylidene]propanedioic acid
CID 70030493
N-benzyl-4,5-dichloropyridin-2-amine
CID 130637880
N-benzyl-6-hydrazinylpyridin-3-amine
CID 82054997
N-benzyl-5-(benzylamino)pyrazine-2-carboxamide
CID 109279637
N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]-2-phenylacetamide
CID 113012292
N-[5-(benzylamino)-2-pyridinyl]benzamide
CID 113026368

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-3-pyridinyl]boronic acid?
The IUPAC name of [6-(benzylamino)-3-pyridinyl]boronic acid (CID 118734755) is [6-(benzylamino)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(benzylamino)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(benzylamino)-3-pyridinyl]boronic acid is OB(O)c1ccc(NCc2ccccc2)nc1.
What is the InChIKey of [6-(benzylamino)-3-pyridinyl]boronic acid?
The InChIKey is LOCLWBUANJUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O2/c16-13(17)11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9,16-17H,8H2,(H,14,15).
What are the key properties of [6-(benzylamino)-3-pyridinyl]boronic acid?
[6-(benzylamino)-3-pyridinyl]boronic acid has a molecular weight of 228.06 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-3-pyridinyl]boronic acid is sourced from PubChem (CID 118734755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).