2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile

C13H17N3O — CID 2741922

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccccc1N1CCN(CC#N)CC1
InChIInChI=1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
InChIKeyCMNAMTJQXKKSGP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.34
Rot. Bonds3

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile (PubChem CID 2741922) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile
PubChem CID2741922
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccccc1N1CCN(CC#N)CC1
InChIInChI=1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
InChIKeyCMNAMTJQXKKSGP-UHFFFAOYSA-N
XLogP1.34
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile (CID 2741922) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile is COc1ccccc1N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is CMNAMTJQXKKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile?
2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 2741922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).