3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile

C15H18N2O2 — CID 82089529

IUPAC3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H18N2O2/c16-10-13(17-6-2-1-3-7-17)8-12-4-5-14-15(9-12)19-11-18-14/h4-5,9,13H,1-3,6-8,11H2
InChIKeySMRNBTUPKOXUCF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.34
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile

3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile (PubChem CID 82089529) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
PubChem CID82089529
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile
SMILESN#CC(Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H18N2O2/c16-10-13(17-6-2-1-3-7-17)8-12-4-5-14-15(9-12)19-11-18-14/h4-5,9,13H,1-3,6-8,11H2
InChIKeySMRNBTUPKOXUCF-UHFFFAOYSA-N
XLogP2.34
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropan-1-amine
CID 82090875
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
(3E,5E)-6-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylhexa-3,5-dienenitrile
CID 134852871
3-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)propanenitrile
CID 82140697
4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
CID 73153081
3-(1,3-benzodioxol-5-yl)-2-pyridin-2-ylpropanenitrile
CID 121107553
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile (CID 82089529) is 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile is N#CC(Cc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile?
The InChIKey is SMRNBTUPKOXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-13(17-6-2-1-3-7-17)8-12-4-5-14-15(9-12)19-11-18-14/h4-5,9,13H,1-3,6-8,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile?
3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile has a molecular weight of 258.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 82089529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).