[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid

C15H19BNO2+ — CID 177282401

IUPAC[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid
SMILESCC(C)c1ccc(C[n+]2cccc(B(O)O)c2)cc1
InChIInChI=1S/C15H19BNO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h3-9,11-12,18-19H,10H2,1-2H3/q+1
InChIKeyJGEMLPAXCSUKOO-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.83
Rot. Bonds4

About [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid

[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid (PubChem CID 177282401) has the molecular formula C15H19BNO2+ and a molecular weight of 256.13 g/mol. Its IUPAC name is [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid.

Molecular Properties

Compound Name[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid
PubChem CID177282401
Molecular FormulaC15H19BNO2+
Molecular Weight256.13 g/mol
Exact Mass256.15
IUPAC Name[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid
SMILESCC(C)c1ccc(C[n+]2cccc(B(O)O)c2)cc1
InChIInChI=1S/C15H19BNO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h3-9,11-12,18-19H,10H2,1-2H3/q+1
InChIKeyJGEMLPAXCSUKOO-UHFFFAOYSA-N
XLogP0.83
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methylpropyl)pyridin-1-ium-3-yl]boronic acid
CID 177101391
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302
1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium
CID 22889737
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730992
(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135502290
2-benzylisoquinolin-2-ium bromide
CID 10968580
[4-[(4-(15N)cyanopyridin-1-ium-1-yl)methyl]phenyl]boronic acid
CID 166045634
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801

Frequently Asked Questions

What is the IUPAC name of [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid?
The IUPAC name of [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid (CID 177282401) is [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid.
What is the SMILES notation for [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid?
The canonical SMILES for [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid is CC(C)c1ccc(C[n+]2cccc(B(O)O)c2)cc1.
What is the InChIKey of [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid?
The InChIKey is JGEMLPAXCSUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BNO2/c1-12(2)14-7-5-13(6-8-14)10-17-9-3-4-15(11-17)16(18)19/h3-9,11-12,18-19H,10H2,1-2H3/q+1.
What are the key properties of [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid?
[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid has a molecular weight of 256.13 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-3-yl]boronic acid is sourced from PubChem (CID 177282401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).