3-(3-piperidin-4-ylphenyl)butanal

C15H21NO — CID 117334938

IUPAC3-(3-piperidin-4-ylphenyl)butanal
SMILESCC(CC=O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C15H21NO/c1-12(7-10-17)14-3-2-4-15(11-14)13-5-8-16-9-6-13/h2-4,10-13,16H,5-9H2,1H3
InChIKeyFABSCYPRZMFMKI-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.85
Rot. Bonds4

About 3-(3-piperidin-4-ylphenyl)butanal

3-(3-piperidin-4-ylphenyl)butanal (PubChem CID 117334938) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(3-piperidin-4-ylphenyl)butanal.

Molecular Properties

Compound Name3-(3-piperidin-4-ylphenyl)butanal
PubChem CID117334938
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-(3-piperidin-4-ylphenyl)butanal
SMILESCC(CC=O)c1cccc(C2CCNCC2)c1
InChIInChI=1S/C15H21NO/c1-12(7-10-17)14-3-2-4-15(11-14)13-5-8-16-9-6-13/h2-4,10-13,16H,5-9H2,1H3
InChIKeyFABSCYPRZMFMKI-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-piperidin-4-ylphenyl)butanal?
The IUPAC name of 3-(3-piperidin-4-ylphenyl)butanal (CID 117334938) is 3-(3-piperidin-4-ylphenyl)butanal.
What is the SMILES notation for 3-(3-piperidin-4-ylphenyl)butanal?
The canonical SMILES for 3-(3-piperidin-4-ylphenyl)butanal is CC(CC=O)c1cccc(C2CCNCC2)c1.
What is the InChIKey of 3-(3-piperidin-4-ylphenyl)butanal?
The InChIKey is FABSCYPRZMFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(7-10-17)14-3-2-4-15(11-14)13-5-8-16-9-6-13/h2-4,10-13,16H,5-9H2,1H3.
What are the key properties of 3-(3-piperidin-4-ylphenyl)butanal?
3-(3-piperidin-4-ylphenyl)butanal has a molecular weight of 231.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-piperidin-4-ylphenyl)butanal is sourced from PubChem (CID 117334938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).