[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid

C14H22BNO3 — CID 65323323

IUPAC[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2CCCCCC2)c1
InChIInChI=1S/C14H22BNO3/c1-19-13-6-7-14(15(17)18)12(10-13)11-16-8-4-2-3-5-9-16/h6-7,10,17-18H,2-5,8-9,11H2,1H3
InChIKeyFUNXOVFHOZPRHQ-UHFFFAOYSA-N
MW263.15 g/mol
LogP0.75
Rot. Bonds4

About [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid

[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid (PubChem CID 65323323) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
PubChem CID65323323
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2CCCCCC2)c1
InChIInChI=1S/C14H22BNO3/c1-19-13-6-7-14(15(17)18)12(10-13)11-16-8-4-2-3-5-9-16/h6-7,10,17-18H,2-5,8-9,11H2,1H3
InChIKeyFUNXOVFHOZPRHQ-UHFFFAOYSA-N
XLogP0.75
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327541
[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327480
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
CID 170868855
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
[4-ethenyl-2-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 174793184
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126
4-methoxy-2-[(4-propylpiperazin-1-yl)methyl]phenol
CID 82975290

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid (CID 65323323) is [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CN2CCCCCC2)c1.
What is the InChIKey of [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid?
The InChIKey is FUNXOVFHOZPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-19-13-6-7-14(15(17)18)12(10-13)11-16-8-4-2-3-5-9-16/h6-7,10,17-18H,2-5,8-9,11H2,1H3.
What are the key properties of [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid?
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid has a molecular weight of 263.15 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65323323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).