[3,4-bis(ethylamino)phenyl]boronic acid

C10H17BN2O2 — CID 68786170

IUPAC[3,4-bis(ethylamino)phenyl]boronic acid
SMILESCCNc1ccc(B(O)O)cc1NCC
InChIInChI=1S/C10H17BN2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h5-7,12-15H,3-4H2,1-2H3
InChIKeyOOZXYUXTKDEWCH-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.23
Rot. Bonds5

About [3,4-bis(ethylamino)phenyl]boronic acid

[3,4-bis(ethylamino)phenyl]boronic acid (PubChem CID 68786170) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol. Its IUPAC name is [3,4-bis(ethylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3,4-bis(ethylamino)phenyl]boronic acid
PubChem CID68786170
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name[3,4-bis(ethylamino)phenyl]boronic acid
SMILESCCNc1ccc(B(O)O)cc1NCC
InChIInChI=1S/C10H17BN2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h5-7,12-15H,3-4H2,1-2H3
InChIKeyOOZXYUXTKDEWCH-UHFFFAOYSA-N
XLogP0.23
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.23
H-Bond Donors ≤ 54
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 [3,4-bis(ethylamino)phenyl]boronic acid?
The IUPAC name of [3,4-bis(ethylamino)phenyl]boronic acid (CID 68786170) is [3,4-bis(ethylamino)phenyl]boronic acid.
What is the SMILES notation for [3,4-bis(ethylamino)phenyl]boronic acid?
The canonical SMILES for [3,4-bis(ethylamino)phenyl]boronic acid is CCNc1ccc(B(O)O)cc1NCC.
What is the InChIKey of [3,4-bis(ethylamino)phenyl]boronic acid?
The InChIKey is OOZXYUXTKDEWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2/c1-3-12-9-6-5-8(11(14)15)7-10(9)13-4-2/h5-7,12-15H,3-4H2,1-2H3.
What are the key properties of [3,4-bis(ethylamino)phenyl]boronic acid?
[3,4-bis(ethylamino)phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(ethylamino)phenyl]boronic acid is sourced from PubChem (CID 68786170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).