[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid

C15H24BNO3 — CID 65327480

IUPAC[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
SMILESCCC1CCCN(Cc2cc(OC)ccc2B(O)O)C1
InChIInChI=1S/C15H24BNO3/c1-3-12-5-4-8-17(10-12)11-13-9-14(20-2)6-7-15(13)16(18)19/h6-7,9,12,18-19H,3-5,8,10-11H2,1-2H3
InChIKeyKLAMFKPVAJLOSC-UHFFFAOYSA-N
MW277.17 g/mol
LogP1.00
Rot. Bonds5

About [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid

[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid (PubChem CID 65327480) has the molecular formula C15H24BNO3 and a molecular weight of 277.17 g/mol. Its IUPAC name is [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
PubChem CID65327480
Molecular FormulaC15H24BNO3
Molecular Weight277.17 g/mol
Exact Mass277.18
IUPAC Name[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid
SMILESCCC1CCCN(Cc2cc(OC)ccc2B(O)O)C1
InChIInChI=1S/C15H24BNO3/c1-3-12-5-4-8-17(10-12)11-13-9-14(20-2)6-7-15(13)16(18)19/h6-7,9,12,18-19H,3-5,8,10-11H2,1-2H3
InChIKeyKLAMFKPVAJLOSC-UHFFFAOYSA-N
XLogP1.00
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 51.00
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

[4-methoxy-2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 65327539
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
[3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methanol
CID 62018213
3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 43584169
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327541
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
4-methoxy-2-[[3-(methylaminomethyl)piperidin-1-yl]methyl]phenol
CID 61205073
4-[(3-ethylpiperidin-1-yl)methyl]-3-methoxyaniline
CID 107208239
[2-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-methoxyphenyl]boronic acid
CID 104968437
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid (CID 65327480) is [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid is CCC1CCCN(Cc2cc(OC)ccc2B(O)O)C1.
What is the InChIKey of [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid?
The InChIKey is KLAMFKPVAJLOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO3/c1-3-12-5-4-8-17(10-12)11-13-9-14(20-2)6-7-15(13)16(18)19/h6-7,9,12,18-19H,3-5,8,10-11H2,1-2H3.
What are the key properties of [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid?
[2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid has a molecular weight of 277.17 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 65327480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).