[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid

C10H17BN2O2 — CID 163201392

IUPAC[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid
SMILESCC(C)Cc1c(N)cc(B(O)O)cc1N
InChIInChI=1S/C10H17BN2O2/c1-6(2)3-8-9(12)4-7(11(14)15)5-10(8)13/h4-6,14-15H,3,12-13H2,1-2H3
InChIKeyOUEVJUPJROEIHF-UHFFFAOYSA-N
MW208.07 g/mol
LogP-0.27
Rot. Bonds3

About [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid

[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid (PubChem CID 163201392) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol. Its IUPAC name is [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid
PubChem CID163201392
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid
SMILESCC(C)Cc1c(N)cc(B(O)O)cc1N
InChIInChI=1S/C10H17BN2O2/c1-6(2)3-8-9(12)4-7(11(14)15)5-10(8)13/h4-6,14-15H,3,12-13H2,1-2H3
InChIKeyOUEVJUPJROEIHF-UHFFFAOYSA-N
XLogP-0.27
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid?
The IUPAC name of [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid (CID 163201392) is [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid.
What is the SMILES notation for [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid?
The canonical SMILES for [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid is CC(C)Cc1c(N)cc(B(O)O)cc1N.
What is the InChIKey of [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid?
The InChIKey is OUEVJUPJROEIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2/c1-6(2)3-8-9(12)4-7(11(14)15)5-10(8)13/h4-6,14-15H,3,12-13H2,1-2H3.
What are the key properties of [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid?
[3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of -0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diamino-4-(2-methylpropyl)phenyl]boronic acid is sourced from PubChem (CID 163201392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).