2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile

C14H19N3 — CID 82115548

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(C)c(N2CCN(CC#N)CC2)c1
InChIInChI=1S/C14H19N3/c1-12-3-4-13(2)14(11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3
InChIKeyDXTQPBDJLUMXSC-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.95
Rot. Bonds2

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile (PubChem CID 82115548) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
PubChem CID82115548
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
SMILESCc1ccc(C)c(N2CCN(CC#N)CC2)c1
InChIInChI=1S/C14H19N3/c1-12-3-4-13(2)14(11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3
InChIKeyDXTQPBDJLUMXSC-UHFFFAOYSA-N
XLogP1.95
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-ol
CID 15572518
2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025645
[3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]methanamine
CID 166305250
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 2845948
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
1-[(5-bromothiophen-2-yl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1376197
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N,N-diethylacetamide
CID 1439313
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
CID 82116841
5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pentanenitrile
CID 78823634
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile (CID 82115548) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile is Cc1ccc(C)c(N2CCN(CC#N)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile?
The InChIKey is DXTQPBDJLUMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-3-4-13(2)14(11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82115548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).