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

C14H22BNO2 — CID 54971109

IUPAC[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCCC1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H22BNO2/c1-2-12-7-9-16(10-8-12)11-13-3-5-14(6-4-13)15(17)18/h3-6,12,17-18H,2,7-11H2,1H3
InChIKeyCBRZSHNUQOLEBD-UHFFFAOYSA-N
MW247.15 g/mol
LogP0.99
Rot. Bonds4

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

[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid (PubChem CID 54971109) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
PubChem CID54971109
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
SMILESCCC1CCN(Cc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C14H22BNO2/c1-2-12-7-9-16(10-8-12)11-13-3-5-14(6-4-13)15(17)18/h3-6,12,17-18H,2,7-11H2,1H3
InChIKeyCBRZSHNUQOLEBD-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
CID 54971095
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970577
1-[(4-bromophenyl)methyl]-4-ethylpiperidine
CID 63456491
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096
[4-[(4-ethylazepan-1-yl)methyl]phenyl]methanol
CID 112631282
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970475
2-bromo-4-[(4-ethylpiperidin-1-yl)methyl]phenol
CID 82985669
3-ethyl-1-[(4-methylphenyl)methyl]pyrrolidine
CID 144719735

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid (CID 54971109) is [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid is CCC1CCN(Cc2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
The InChIKey is CBRZSHNUQOLEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-2-12-7-9-16(10-8-12)11-13-3-5-14(6-4-13)15(17)18/h3-6,12,17-18H,2,7-11H2,1H3.
What are the key properties of [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid?
[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid has a molecular weight of 247.15 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).