2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde

C13H17BrN2O — CID 87454786

IUPAC2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde
SMILESNc1ccc(C2CCN(CC=O)CC2)cc1Br
InChIInChI=1S/C13H17BrN2O/c14-12-9-11(1-2-13(12)15)10-3-5-16(6-4-10)7-8-17/h1-2,8-10H,3-7,15H2
InChIKeyXRBYKYSTXARSFJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.41
Rot. Bonds3

About 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde

2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde (PubChem CID 87454786) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde
PubChem CID87454786
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde
SMILESNc1ccc(C2CCN(CC=O)CC2)cc1Br
InChIInChI=1S/C13H17BrN2O/c14-12-9-11(1-2-13(12)15)10-3-5-16(6-4-10)7-8-17/h1-2,8-10H,3-7,15H2
InChIKeyXRBYKYSTXARSFJ-UHFFFAOYSA-N
XLogP2.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde (CID 87454786) is 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde is Nc1ccc(C2CCN(CC=O)CC2)cc1Br.
What is the InChIKey of 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde?
The InChIKey is XRBYKYSTXARSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-9-11(1-2-13(12)15)10-3-5-16(6-4-10)7-8-17/h1-2,8-10H,3-7,15H2.
What are the key properties of 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde?
2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde has a molecular weight of 297.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-bromophenyl)piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 87454786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).