[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid

C26H32BNO2 — CID 86093540

IUPAC[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C26H32BNO2/c1-3-5-7-21-9-15-24(16-10-21)28(26-19-13-23(14-20-26)27(29)30)25-17-11-22(12-18-25)8-6-4-2/h9-20,29-30H,3-8H2,1-2H3
InChIKeyWUXWATJLWNINKY-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.52
Rot. Bonds10

About [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid

[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid (PubChem CID 86093540) has the molecular formula C26H32BNO2 and a molecular weight of 401.36 g/mol. Its IUPAC name is [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
PubChem CID86093540
Molecular FormulaC26H32BNO2
Molecular Weight401.36 g/mol
Exact Mass401.25
IUPAC Name[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C26H32BNO2/c1-3-5-7-21-9-15-24(16-10-21)28(26-19-13-23(14-20-26)27(29)30)25-17-11-22(12-18-25)8-6-4-2/h9-20,29-30H,3-8H2,1-2H3
InChIKeyWUXWATJLWNINKY-UHFFFAOYSA-N
XLogP5.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
(4-butylphenyl)-hydroxyborinate
CID 163699076
CID 89078606
CID 89078606
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
[3-(4-butyl-N-(4-butylphenyl)anilino)-5-(hydroxymethyl)phenyl]methanol
CID 86064892
(4-ethylphenyl)boronic acid;octane
CID 165134887
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
4-hexyl-N,N-diphenylaniline
CID 20525221

Frequently Asked Questions

What is the IUPAC name of [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid?
The IUPAC name of [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid (CID 86093540) is [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid?
The InChIKey is WUXWATJLWNINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BNO2/c1-3-5-7-21-9-15-24(16-10-21)28(26-19-13-23(14-20-26)27(29)30)25-17-11-22(12-18-25)8-6-4-2/h9-20,29-30H,3-8H2,1-2H3.
What are the key properties of [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid?
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid has a molecular weight of 401.36 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 86093540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).