2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile

C17H19N3 — CID 34902193

IUPAC2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C17H19N3/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-7H,9-14H2
InChIKeyNLDDMMVHQPIIPJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.48
Rot. Bonds3

About 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile

2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile (PubChem CID 34902193) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
PubChem CID34902193
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C17H19N3/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-7H,9-14H2
InChIKeyNLDDMMVHQPIIPJ-UHFFFAOYSA-N
XLogP2.48
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.48
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-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile (CID 34902193) is 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile?
The InChIKey is NLDDMMVHQPIIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c18-8-9-19-10-12-20(13-11-19)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-7H,9-14H2.
What are the key properties of 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile?
2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile has a molecular weight of 265.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 34902193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).