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

C14H22BNO2 — CID 54970475

IUPAC[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCCC1CCCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H22BNO2/c1-2-14-5-3-4-10-16(14)11-12-6-8-13(9-7-12)15(17)18/h6-9,14,17-18H,2-5,10-11H2,1H3
InChIKeyRXONZEQJLVXYEO-UHFFFAOYSA-N
MW247.15 g/mol
LogP1.13
Rot. Bonds4

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

[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970475) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54970475
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCCC1CCCCN1Cc1ccc(B(O)O)cc1
InChIInChI=1S/C14H22BNO2/c1-2-14-5-3-4-10-16(14)11-12-6-8-13(9-7-12)15(17)18/h6-9,14,17-18H,2-5,10-11H2,1H3
InChIKeyRXONZEQJLVXYEO-UHFFFAOYSA-N
XLogP1.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
2-chloro-5-[(2-ethylpiperidin-1-yl)methyl]aniline
CID 43266179
5-[(2-ethylpiperidin-1-yl)methyl]-1-methylpyridin-2-one
CID 53191673
[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54971109
4-[(2-ethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 63188722
3-[(2-ethylpiperidin-1-yl)methyl]pyridine
CID 47021485
N-[[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62439339
4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
CID 113441589

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 54970475) is [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid is CCC1CCCCN1Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is RXONZEQJLVXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-2-14-5-3-4-10-16(14)11-12-6-8-13(9-7-12)15(17)18/h6-9,14,17-18H,2-5,10-11H2,1H3.
What are the key properties of [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 247.15 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).