6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile

C16H31N3 — CID 106709889

IUPAC6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-15(2,3)19-12-10-18(11-13-19)9-7-6-8-16(4,5)14-17/h6-13H2,1-5H3
InChIKeyCSPLGOVWJROCDH-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.12
Rot. Bonds5

About 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile

6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106709889) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106709889
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-15(2,3)19-12-10-18(11-13-19)9-7-6-8-16(4,5)14-17/h6-13H2,1-5H3
InChIKeyCSPLGOVWJROCDH-UHFFFAOYSA-N
XLogP3.12
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-(1-oxo-1,4-thiazinan-4-yl)hexanenitrile
CID 106709915
2,2-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanenitrile
CID 65257365
2,2-dimethyl-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]hexanenitrile
CID 106713395
6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
CID 106713819
2,2-dimethyl-6-(2,2,6,6-tetramethylmorpholin-4-yl)hexanenitrile
CID 106710148
6-(4-tert-butylpiperazin-1-yl)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106710782
2,2-dimethyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanenitrile
CID 65257940
1-tert-butyl-4-(7-methyloctyl)piperazine
CID 138467260
5-(4-tert-butylpiperazin-1-yl)-N-methylpentan-1-amine
CID 55072251
1-tert-butyl-4-[[1-(5,5-dimethylhexyl)piperidin-4-yl]methyl]piperazine
CID 155244121
5-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpentanenitrile
CID 65257938
2,2-dimethyl-6-(3-methyl-4-oxopiperidin-1-yl)hexanenitrile
CID 106710587

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile (CID 106709889) is 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is CSPLGOVWJROCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-15(2,3)19-12-10-18(11-13-19)9-7-6-8-16(4,5)14-17/h6-13H2,1-5H3.
What are the key properties of 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 265.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).