2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile

C16H23N3 — CID 79007580

IUPAC2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile
SMILESCCC(C#N)(Cc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C16H23N3/c1-3-16(14-17,13-15-7-5-4-6-8-15)19-11-9-18(2)10-12-19/h4-8H,3,9-13H2,1-2H3
InChIKeyPJZQYBMSSLQSKU-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.15
Rot. Bonds4

About 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile

2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile (PubChem CID 79007580) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile
PubChem CID79007580
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile
SMILESCCC(C#N)(Cc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C16H23N3/c1-3-16(14-17,13-15-7-5-4-6-8-15)19-11-9-18(2)10-12-19/h4-8H,3,9-13H2,1-2H3
InChIKeyPJZQYBMSSLQSKU-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile?
The IUPAC name of 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile (CID 79007580) is 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile.
What is the SMILES notation for 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile?
The canonical SMILES for 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile is CCC(C#N)(Cc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile?
The InChIKey is PJZQYBMSSLQSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-3-16(14-17,13-15-7-5-4-6-8-15)19-11-9-18(2)10-12-19/h4-8H,3,9-13H2,1-2H3.
What are the key properties of 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile?
2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile is sourced from PubChem (CID 79007580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).