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

C12H23N3 — CID 55219659

IUPAC2-(4-hexylpiperazin-1-yl)acetonitrile
SMILESCCCCCCN1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-2-3-4-5-7-14-9-11-15(8-6-13)12-10-14/h2-5,7-12H2,1H3
InChIKeyZPFRQJYDTIIELG-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.71
Rot. Bonds6

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

2-(4-hexylpiperazin-1-yl)acetonitrile (PubChem CID 55219659) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-(4-hexylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-hexylpiperazin-1-yl)acetonitrile
PubChem CID55219659
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-(4-hexylpiperazin-1-yl)acetonitrile
SMILESCCCCCCN1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-2-3-4-5-7-14-9-11-15(8-6-13)12-10-14/h2-5,7-12H2,1H3
InChIKeyZPFRQJYDTIIELG-UHFFFAOYSA-N
XLogP1.71
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hexylpiperazin-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

Related Compounds

1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-ethyl-4-undecylpiperazine
CID 21399231
1-ethyl-4-heptylpiperazine
CID 21399221
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]acetonitrile
CID 82892605
1-heptylazetidine
CID 134402356
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
acetylene;1-methyl-4-octylpiperazine
CID 144712197
(4-nonylpiperazin-1-yl)methanol
CID 574800
1-hexyl-4-iodopiperazine
CID 167297549
1-(2-bromoethyl)-4-dodecylpiperazine
CID 80675071

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(4-hexylpiperazin-1-yl)acetonitrile (CID 55219659) is 2-(4-hexylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-hexylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-hexylpiperazin-1-yl)acetonitrile is CCCCCCN1CCN(CC#N)CC1.
What is the InChIKey of 2-(4-hexylpiperazin-1-yl)acetonitrile?
The InChIKey is ZPFRQJYDTIIELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-2-3-4-5-7-14-9-11-15(8-6-13)12-10-14/h2-5,7-12H2,1H3.
What are the key properties of 2-(4-hexylpiperazin-1-yl)acetonitrile?
2-(4-hexylpiperazin-1-yl)acetonitrile has a molecular weight of 209.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 55219659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).