2-(azepan-1-yl)-2-ethylbutanenitrile

C12H22N2 — CID 61058557

IUPAC2-(azepan-1-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1CCCCCC1
InChIInChI=1S/C12H22N2/c1-3-12(4-2,11-13)14-9-7-5-6-8-10-14/h3-10H2,1-2H3
InChIKeyXAZXKKJWPSKCDC-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.94
Rot. Bonds3

About 2-(azepan-1-yl)-2-ethylbutanenitrile

2-(azepan-1-yl)-2-ethylbutanenitrile (PubChem CID 61058557) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-ethylbutanenitrile
PubChem CID61058557
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-(azepan-1-yl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)N1CCCCCC1
InChIInChI=1S/C12H22N2/c1-3-12(4-2,11-13)14-9-7-5-6-8-10-14/h3-10H2,1-2H3
InChIKeyXAZXKKJWPSKCDC-UHFFFAOYSA-N
XLogP2.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(methoxymethyl)-2-(4-methylpiperazin-1-yl)butanenitrile
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2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-ethylbutanenitrile
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2-(azepan-1-yl)-2-methylnonanenitrile
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1-(3-ethylpent-1-yn-3-yl)-4-methylpiperazine
CID 170992966
2-benzyl-2-(4-methylpiperazin-1-yl)butanenitrile
CID 79007580
1-(3-methylheptan-3-yl)piperidine
CID 154999026
1-(3-ethylhexan-3-yl)piperidine
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2-(azocan-1-yl)-2-methylbutan-1-amine
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2-(azocan-1-yl)-2-ethylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-ethylbutanenitrile?
The IUPAC name of 2-(azepan-1-yl)-2-ethylbutanenitrile (CID 61058557) is 2-(azepan-1-yl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-ethylbutanenitrile is CCC(C#N)(CC)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-ethylbutanenitrile?
The InChIKey is XAZXKKJWPSKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-12(4-2,11-13)14-9-7-5-6-8-10-14/h3-10H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-ethylbutanenitrile?
2-(azepan-1-yl)-2-ethylbutanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-ethylbutanenitrile is sourced from PubChem (CID 61058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).