3-(4-piperidin-1-ylphenyl)propanoyl chloride

C14H18ClNO — CID 59859844

IUPAC3-(4-piperidin-1-ylphenyl)propanoyl chloride
SMILESO=C(Cl)CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H18ClNO/c15-14(17)9-6-12-4-7-13(8-5-12)16-10-2-1-3-11-16/h4-5,7-8H,1-3,6,9-11H2
InChIKeyBTEGLFPBLXRUAL-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.37
Rot. Bonds4

About 3-(4-piperidin-1-ylphenyl)propanoyl chloride

3-(4-piperidin-1-ylphenyl)propanoyl chloride (PubChem CID 59859844) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylphenyl)propanoyl chloride.

Molecular Properties

Compound Name3-(4-piperidin-1-ylphenyl)propanoyl chloride
PubChem CID59859844
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-(4-piperidin-1-ylphenyl)propanoyl chloride
SMILESO=C(Cl)CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C14H18ClNO/c15-14(17)9-6-12-4-7-13(8-5-12)16-10-2-1-3-11-16/h4-5,7-8H,1-3,6,9-11H2
InChIKeyBTEGLFPBLXRUAL-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylphenyl)propanoyl chloride?
The IUPAC name of 3-(4-piperidin-1-ylphenyl)propanoyl chloride (CID 59859844) is 3-(4-piperidin-1-ylphenyl)propanoyl chloride.
What is the SMILES notation for 3-(4-piperidin-1-ylphenyl)propanoyl chloride?
The canonical SMILES for 3-(4-piperidin-1-ylphenyl)propanoyl chloride is O=C(Cl)CCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-(4-piperidin-1-ylphenyl)propanoyl chloride?
The InChIKey is BTEGLFPBLXRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-14(17)9-6-12-4-7-13(8-5-12)16-10-2-1-3-11-16/h4-5,7-8H,1-3,6,9-11H2.
What are the key properties of 3-(4-piperidin-1-ylphenyl)propanoyl chloride?
3-(4-piperidin-1-ylphenyl)propanoyl chloride has a molecular weight of 251.76 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylphenyl)propanoyl chloride is sourced from PubChem (CID 59859844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).