3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile

C12H23N3 — CID 62772469

IUPAC3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
SMILESCCC(C)N1CCN(CC(C)C#N)CC1
InChIInChI=1S/C12H23N3/c1-4-12(3)15-7-5-14(6-8-15)10-11(2)9-13/h11-12H,4-8,10H2,1-3H3
InChIKeyREYARKXHSRAEQI-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.56
Rot. Bonds4

About 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile

3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile (PubChem CID 62772469) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
PubChem CID62772469
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
SMILESCCC(C)N1CCN(CC(C)C#N)CC1
InChIInChI=1S/C12H23N3/c1-4-12(3)15-7-5-14(6-8-15)10-11(2)9-13/h11-12H,4-8,10H2,1-3H3
InChIKeyREYARKXHSRAEQI-UHFFFAOYSA-N
XLogP1.56
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile (CID 62772469) is 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile is CCC(C)N1CCN(CC(C)C#N)CC1.
What is the InChIKey of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile?
The InChIKey is REYARKXHSRAEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-12(3)15-7-5-14(6-8-15)10-11(2)9-13/h11-12H,4-8,10H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile?
3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 62772469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).