2-(4-benzylpiperazin-1-yl)acetonitrile

C13H17N3 — CID 3855721

IUPAC2-(4-benzylpiperazin-1-yl)acetonitrile
SMILESN#CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2
InChIKeyATUPEPBRQNHPDY-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.33
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)acetonitrile

2-(4-benzylpiperazin-1-yl)acetonitrile (PubChem CID 3855721) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)acetonitrile
PubChem CID3855721
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-(4-benzylpiperazin-1-yl)acetonitrile
SMILESN#CCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2
InChIKeyATUPEPBRQNHPDY-UHFFFAOYSA-N
XLogP1.33
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)acetonitrile (CID 3855721) is 2-(4-benzylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)acetonitrile is N#CCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)acetonitrile?
The InChIKey is ATUPEPBRQNHPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)acetonitrile?
2-(4-benzylpiperazin-1-yl)acetonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 3855721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).