[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid

C17H23BN2O3 — CID 169385533

IUPAC[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid
SMILESCc1cc(CNNc2ccccc2)c(OC(C)C)c(B(O)O)c1
InChIInChI=1S/C17H23BN2O3/c1-12(2)23-17-14(9-13(3)10-16(17)18(21)22)11-19-20-15-7-5-4-6-8-15/h4-10,12,19-22H,11H2,1-3H3
InChIKeyWAQRHYDLLKIUJX-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.58
Rot. Bonds7

About [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid

[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid (PubChem CID 169385533) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid
PubChem CID169385533
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid
SMILESCc1cc(CNNc2ccccc2)c(OC(C)C)c(B(O)O)c1
InChIInChI=1S/C17H23BN2O3/c1-12(2)23-17-14(9-13(3)10-16(17)18(21)22)11-19-20-15-7-5-4-6-8-15/h4-10,12,19-22H,11H2,1-3H3
InChIKeyWAQRHYDLLKIUJX-UHFFFAOYSA-N
XLogP1.58
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-[(2-phenylhydrazinyl)methyl]phenyl]boronic acid
CID 169384701
1-[(2,4-dimethylphenyl)methyl]-2-phenylhydrazine
CID 169384445
2-methoxy-6-[(2-phenylhydrazinyl)methyl]-4-propan-2-ylphenol
CID 169385201
4-methyl-2-nitro-6-[(2-phenylhydrazinyl)methyl]phenol
CID 169385221
1-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methyl]-2-phenylhydrazine
CID 169385064
1-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-phenylhydrazine
CID 169385846
1-[(5-methyl-2-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384807
1-[(2-ethoxy-3,5-difluorophenyl)methyl]-2-phenylhydrazine
CID 169385910
1-[(2,3-dimethylphenyl)methyl]-2-phenylhydrazine
CID 169384408
1-[(5-fluoro-2-methylphenyl)methyl]-2-phenylhydrazine
CID 169384413
2,3-dimethyl-6-[(2-phenylhydrazinyl)methyl]phenol
CID 169385241
2-(3,5-dimethyl-2-propan-2-yloxyphenyl)acetic acid
CID 82267526

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid?
The IUPAC name of [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid (CID 169385533) is [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid.
What is the SMILES notation for [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid?
The canonical SMILES for [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid is Cc1cc(CNNc2ccccc2)c(OC(C)C)c(B(O)O)c1.
What is the InChIKey of [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid?
The InChIKey is WAQRHYDLLKIUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-12(2)23-17-14(9-13(3)10-16(17)18(21)22)11-19-20-15-7-5-4-6-8-15/h4-10,12,19-22H,11H2,1-3H3.
What are the key properties of [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid?
[5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid has a molecular weight of 314.19 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[(2-phenylhydrazinyl)methyl]-2-propan-2-yloxyphenyl]boronic acid is sourced from PubChem (CID 169385533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).