3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile

C16H23N3 — CID 117028309

IUPAC3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
SMILESCC(C)c1ccccc1N1CCN(CCC#N)CC1
InChIInChI=1S/C16H23N3/c1-14(2)15-6-3-4-7-16(15)19-12-10-18(11-13-19)9-5-8-17/h3-4,6-7,14H,5,9-13H2,1-2H3
InChIKeyCHRQRTMOFQTROC-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.85
Rot. Bonds4

About 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile

3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile (PubChem CID 117028309) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
PubChem CID117028309
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile
SMILESCC(C)c1ccccc1N1CCN(CCC#N)CC1
InChIInChI=1S/C16H23N3/c1-14(2)15-6-3-4-7-16(15)19-12-10-18(11-13-19)9-5-8-17/h3-4,6-7,14H,5,9-13H2,1-2H3
InChIKeyCHRQRTMOFQTROC-UHFFFAOYSA-N
XLogP2.85
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile (CID 117028309) is 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile is CC(C)c1ccccc1N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?
The InChIKey is CHRQRTMOFQTROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-14(2)15-6-3-4-7-16(15)19-12-10-18(11-13-19)9-5-8-17/h3-4,6-7,14H,5,9-13H2,1-2H3.
What are the key properties of 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile?
3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 117028309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).