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

C13H17N3 — CID 82113708

IUPAC2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C13H17N3/c1-12-2-4-13(5-3-12)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
InChIKeyMWYJAHKTUIGWGM-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.64
Rot. Bonds2

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

2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile (PubChem CID 82113708) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
PubChem CID82113708
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(N2CCN(CC#N)CC2)cc1
InChIInChI=1S/C13H17N3/c1-12-2-4-13(5-3-12)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
InChIKeyMWYJAHKTUIGWGM-UHFFFAOYSA-N
XLogP1.64
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
2-[4-(4-ethoxyphenyl)piperazin-1-yl]acetonitrile
CID 82118336
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
CID 82115548
2-[1-(4-methylphenyl)piperidin-4-yl]acetonitrile
CID 117003604
2-[4-(6-amino-3-pyridinyl)piperazin-1-yl]acetonitrile
CID 43461956
3-[4-(4-methylphenyl)piperazin-1-yl]propane-1,2-diol
CID 71329061
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]acetonitrile
CID 55218602
ethane;2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]acetonitrile
CID 145197934
1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
CID 19958485
1-[(Z)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazine
CID 782041
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile (CID 82113708) is 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile is Cc1ccc(N2CCN(CC#N)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is MWYJAHKTUIGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-12-2-4-13(5-3-12)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile?
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82113708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).