5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde

C14H19BrN2O — CID 71652027

IUPAC5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
SMILESCN(C)C1CCN(c2ccc(Br)cc2C=O)CC1
InChIInChI=1S/C14H19BrN2O/c1-16(2)13-5-7-17(8-6-13)14-4-3-12(15)9-11(14)10-18/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyGJVPNCPIZIFDDR-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.79
Rot. Bonds3

About 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde

5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde (PubChem CID 71652027) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
PubChem CID71652027
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
SMILESCN(C)C1CCN(c2ccc(Br)cc2C=O)CC1
InChIInChI=1S/C14H19BrN2O/c1-16(2)13-5-7-17(8-6-13)14-4-3-12(15)9-11(14)10-18/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyGJVPNCPIZIFDDR-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The IUPAC name of 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde (CID 71652027) is 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The canonical SMILES for 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde is CN(C)C1CCN(c2ccc(Br)cc2C=O)CC1.
What is the InChIKey of 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
The InChIKey is GJVPNCPIZIFDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-16(2)13-5-7-17(8-6-13)14-4-3-12(15)9-11(14)10-18/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde?
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde has a molecular weight of 311.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 71652027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).