2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile

C13H18N3+ — CID 6926354

IUPAC2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile
SMILESCc1cccc(N2CC[NH+](CC#N)CC2)c1
InChIInChI=1S/C13H17N3/c1-12-3-2-4-13(11-12)16-9-7-15(6-5-14)8-10-16/h2-4,11H,6-10H2,1H3/p+1
InChIKeyXDCFQCLKYABNNX-UHFFFAOYSA-O
MW216.31 g/mol
LogP0.22
Rot. Bonds2

About 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile

2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile (PubChem CID 6926354) has the molecular formula C13H18N3+ and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile
PubChem CID6926354
Molecular FormulaC13H18N3+
Molecular Weight216.31 g/mol
Exact Mass216.15
IUPAC Name2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile
SMILESCc1cccc(N2CC[NH+](CC#N)CC2)c1
InChIInChI=1S/C13H17N3/c1-12-3-2-4-13(11-12)16-9-7-15(6-5-14)8-10-16/h2-4,11H,6-10H2,1H3/p+1
InChIKeyXDCFQCLKYABNNX-UHFFFAOYSA-O
XLogP0.22
TPSA31.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
1-(3-methylphenyl)piperidine;propane
CID 143942273
7-methyl-3-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 129223538
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
CID 9161564
1,1-dimethyl-4-(3-methylphenyl)piperazin-1-ium iodide
CID 11099608
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
2-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 94805588
2-[4-(3-methylphenyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 43291657
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
4-(aminomethyl)-1-(3-methylphenyl)piperidin-4-ol
CID 82286378
2-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propan-1-amine
CID 24695476

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile (CID 6926354) is 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile is Cc1cccc(N2CC[NH+](CC#N)CC2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile?
The InChIKey is XDCFQCLKYABNNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3/c1-12-3-2-4-13(11-12)16-9-7-15(6-5-14)8-10-16/h2-4,11H,6-10H2,1H3/p+1.
What are the key properties of 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile?
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile has a molecular weight of 216.31 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetonitrile is sourced from PubChem (CID 6926354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).