[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid

C12H13BN2O2 — CID 150578069

IUPAC[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid
SMILESNCc1ccc(-c2ccc(B(O)O)cn2)cc1
InChIInChI=1S/C12H13BN2O2/c14-7-9-1-3-10(4-2-9)12-6-5-11(8-15-12)13(16)17/h1-6,8,16-17H,7,14H2
InChIKeyINGAKJKBLJKRGE-UHFFFAOYSA-N
MW228.06 g/mol
LogP-0.11
Rot. Bonds3

About [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid

[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid (PubChem CID 150578069) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol. Its IUPAC name is [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid
PubChem CID150578069
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Name[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid
SMILESNCc1ccc(-c2ccc(B(O)O)cn2)cc1
InChIInChI=1S/C12H13BN2O2/c14-7-9-1-3-10(4-2-9)12-6-5-11(8-15-12)13(16)17/h1-6,8,16-17H,7,14H2
InChIKeyINGAKJKBLJKRGE-UHFFFAOYSA-N
XLogP-0.11
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
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 [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid (CID 150578069) is [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid is NCc1ccc(-c2ccc(B(O)O)cn2)cc1.
What is the InChIKey of [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid?
The InChIKey is INGAKJKBLJKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O2/c14-7-9-1-3-10(4-2-9)12-6-5-11(8-15-12)13(16)17/h1-6,8,16-17H,7,14H2.
What are the key properties of [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid?
[6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid has a molecular weight of 228.06 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(aminomethyl)phenyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 150578069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).