[4-[4-(dibutylamino)phenyl]phenyl]boronic acid

C20H28BNO2 — CID 70971873

IUPAC[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C20H28BNO2/c1-3-5-15-22(16-6-4-2)20-13-9-18(10-14-20)17-7-11-19(12-8-17)21(23)24/h7-14,23-24H,3-6,15-16H2,1-2H3
InChIKeyYLVHUDFBIAFPFF-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.44
Rot. Bonds9

About [4-[4-(dibutylamino)phenyl]phenyl]boronic acid

[4-[4-(dibutylamino)phenyl]phenyl]boronic acid (PubChem CID 70971873) has the molecular formula C20H28BNO2 and a molecular weight of 325.26 g/mol. Its IUPAC name is [4-[4-(dibutylamino)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
PubChem CID70971873
Molecular FormulaC20H28BNO2
Molecular Weight325.26 g/mol
Exact Mass325.22
IUPAC Name[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
SMILESCCCCN(CCCC)c1ccc(-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C20H28BNO2/c1-3-5-15-22(16-6-4-2)20-13-9-18(10-14-20)17-7-11-19(12-8-17)21(23)24/h7-14,23-24H,3-6,15-16H2,1-2H3
InChIKeyYLVHUDFBIAFPFF-UHFFFAOYSA-N
XLogP3.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(dibutylamino)phenyl]boronic acid
CID 130141719
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-fluoroaniline
CID 15399711
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
4-[nonyl(pentyl)amino]phenol
CID 174874757

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dibutylamino)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(dibutylamino)phenyl]phenyl]boronic acid (CID 70971873) is [4-[4-(dibutylamino)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(dibutylamino)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(dibutylamino)phenyl]phenyl]boronic acid is CCCCN(CCCC)c1ccc(-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(dibutylamino)phenyl]phenyl]boronic acid?
The InChIKey is YLVHUDFBIAFPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO2/c1-3-5-15-22(16-6-4-2)20-13-9-18(10-14-20)17-7-11-19(12-8-17)21(23)24/h7-14,23-24H,3-6,15-16H2,1-2H3.
What are the key properties of [4-[4-(dibutylamino)phenyl]phenyl]boronic acid?
[4-[4-(dibutylamino)phenyl]phenyl]boronic acid has a molecular weight of 325.26 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dibutylamino)phenyl]phenyl]boronic acid is sourced from PubChem (CID 70971873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).