4-aminobutan-2-ylboronic acid

C4H12BNO2 — CID 14026844

IUPAC4-aminobutan-2-ylboronic acid
SMILESCC(CCN)B(O)O
InChIInChI=1S/C4H12BNO2/c1-4(2-3-6)5(7)8/h4,7-8H,2-3,6H2,1H3
InChIKeyXXCIZPGKBJENSB-UHFFFAOYSA-N
MW116.96 g/mol
LogP-0.80
Rot. Bonds3

About 4-aminobutan-2-ylboronic acid

4-aminobutan-2-ylboronic acid (PubChem CID 14026844) has the molecular formula C4H12BNO2 and a molecular weight of 116.96 g/mol. Its IUPAC name is 4-aminobutan-2-ylboronic acid.

Molecular Properties

Compound Name4-aminobutan-2-ylboronic acid
PubChem CID14026844
Molecular FormulaC4H12BNO2
Molecular Weight116.96 g/mol
Exact Mass117.10
IUPAC Name4-aminobutan-2-ylboronic acid
SMILESCC(CCN)B(O)O
InChIInChI=1S/C4H12BNO2/c1-4(2-3-6)5(7)8/h4,7-8H,2-3,6H2,1H3
InChIKeyXXCIZPGKBJENSB-UHFFFAOYSA-N
XLogP-0.80
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.96
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-aminobutan-2-ylboronic acid?
The IUPAC name of 4-aminobutan-2-ylboronic acid (CID 14026844) is 4-aminobutan-2-ylboronic acid.
What is the SMILES notation for 4-aminobutan-2-ylboronic acid?
The canonical SMILES for 4-aminobutan-2-ylboronic acid is CC(CCN)B(O)O.
What is the InChIKey of 4-aminobutan-2-ylboronic acid?
The InChIKey is XXCIZPGKBJENSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12BNO2/c1-4(2-3-6)5(7)8/h4,7-8H,2-3,6H2,1H3.
What are the key properties of 4-aminobutan-2-ylboronic acid?
4-aminobutan-2-ylboronic acid has a molecular weight of 116.96 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutan-2-ylboronic acid is sourced from PubChem (CID 14026844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).