4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde

C13H16BrNO2 — CID 43590395

IUPAC4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N1CCCC(CO)C1
InChIInChI=1S/C13H16BrNO2/c14-12-4-3-11(9-17)13(6-12)15-5-1-2-10(7-15)8-16/h3-4,6,9-10,16H,1-2,5,7-8H2
InChIKeyGJZMBCJUIQFEIT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.47
Rot. Bonds3

About 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde

4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde (PubChem CID 43590395) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
PubChem CID43590395
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N1CCCC(CO)C1
InChIInChI=1S/C13H16BrNO2/c14-12-4-3-11(9-17)13(6-12)15-5-1-2-10(7-15)8-16/h3-4,6,9-10,16H,1-2,5,7-8H2
InChIKeyGJZMBCJUIQFEIT-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-bromo-2-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114061366
[1-(6-bromoquinolin-4-yl)piperidin-3-yl]methanol
CID 67476126
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 114902817
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590389
[1-(4-bromo-2-chlorophenyl)pyrrolidin-3-yl]methanol
CID 64863673
[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114062328
4-bromo-2-[3-(2-hydroxyethyl)piperidin-1-yl]benzenecarbothioamide
CID 107227442
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066
2-[3-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzaldehyde
CID 114054274
[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]methanol
CID 114061365
5-bromo-2-pyrrolidin-1-ylbenzaldehyde
CID 23091126

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The IUPAC name of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde (CID 43590395) is 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde is O=Cc1ccc(Br)cc1N1CCCC(CO)C1.
What is the InChIKey of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
The InChIKey is GJZMBCJUIQFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-12-4-3-11(9-17)13(6-12)15-5-1-2-10(7-15)8-16/h3-4,6,9-10,16H,1-2,5,7-8H2.
What are the key properties of 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde?
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde has a molecular weight of 298.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 43590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).