[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid

C22H24BNO2 — CID 67360340

IUPAC[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid
SMILESCc1ccc(N(c2ccc(B(O)O)cc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H24BNO2/c1-15-5-9-20(10-6-15)24(21-11-7-19(8-12-21)23(25)26)22-17(3)13-16(2)14-18(22)4/h5-14,25-26H,1-4H3
InChIKeyCVBSPSBATALFLC-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.07
Rot. Bonds4

About [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid

[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid (PubChem CID 67360340) has the molecular formula C22H24BNO2 and a molecular weight of 345.25 g/mol. Its IUPAC name is [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid
PubChem CID67360340
Molecular FormulaC22H24BNO2
Molecular Weight345.25 g/mol
Exact Mass345.19
IUPAC Name[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid
SMILESCc1ccc(N(c2ccc(B(O)O)cc2)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C22H24BNO2/c1-15-5-9-20(10-6-15)24(21-11-7-19(8-12-21)23(25)26)22-17(3)13-16(2)14-18(22)4/h5-14,25-26H,1-4H3
InChIKeyCVBSPSBATALFLC-UHFFFAOYSA-N
XLogP4.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.07
H-Bond Donors ≤ 52
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-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid?
The IUPAC name of [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid (CID 67360340) is [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid is Cc1ccc(N(c2ccc(B(O)O)cc2)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid?
The InChIKey is CVBSPSBATALFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO2/c1-15-5-9-20(10-6-15)24(21-11-7-19(8-12-21)23(25)26)22-17(3)13-16(2)14-18(22)4/h5-14,25-26H,1-4H3.
What are the key properties of [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid?
[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid has a molecular weight of 345.25 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 67360340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).