[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid

C16H26BNO3 — CID 65327541

IUPAC[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2CCCC(C)(C)CC2)c1
InChIInChI=1S/C16H26BNO3/c1-16(2)7-4-9-18(10-8-16)12-13-11-14(21-3)5-6-15(13)17(19)20/h5-6,11,19-20H,4,7-10,12H2,1-3H3
InChIKeyHZDLJIJMHGCFGJ-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.39
Rot. Bonds4

About [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid

[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327541) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327541
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN2CCCC(C)(C)CC2)c1
InChIInChI=1S/C16H26BNO3/c1-16(2)7-4-9-18(10-8-16)12-13-11-14(21-3)5-6-15(13)17(19)20/h5-6,11,19-20H,4,7-10,12H2,1-3H3
InChIKeyHZDLJIJMHGCFGJ-UHFFFAOYSA-N
XLogP1.39
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 51.39
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-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327480
[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[[5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylpiperidine
CID 113249561
2-[(4,4-diethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 115414111
[4-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 106785590
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
1-[(2-bromo-5-methoxyphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 115305379
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485

Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid (CID 65327541) is [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(CN2CCCC(C)(C)CC2)c1.
What is the InChIKey of [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is HZDLJIJMHGCFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-16(2)7-4-9-18(10-8-16)12-13-11-14(21-3)5-6-15(13)17(19)20/h5-6,11,19-20H,4,7-10,12H2,1-3H3.
What are the key properties of [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid?
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 291.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).