3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile

C15H18N2O — CID 21149882

IUPAC3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile
SMILESN#CCCN1CCC(C=O)(c2ccccc2)CC1
InChIInChI=1S/C15H18N2O/c16-9-4-10-17-11-7-15(13-18,8-12-17)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-8,10-12H2
InChIKeyOPDIHWWIVGDGJZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile

3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile (PubChem CID 21149882) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile
PubChem CID21149882
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile
SMILESN#CCCN1CCC(C=O)(c2ccccc2)CC1
InChIInChI=1S/C15H18N2O/c16-9-4-10-17-11-7-15(13-18,8-12-17)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-8,10-12H2
InChIKeyOPDIHWWIVGDGJZ-UHFFFAOYSA-N
XLogP2.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.13
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 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile (CID 21149882) is 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile is N#CCCN1CCC(C=O)(c2ccccc2)CC1.
What is the InChIKey of 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile?
The InChIKey is OPDIHWWIVGDGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c16-9-4-10-17-11-7-15(13-18,8-12-17)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-8,10-12H2.
What are the key properties of 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile?
3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile has a molecular weight of 242.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-4-phenylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 21149882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).