2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile

C13H22N2 — CID 55207107

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCCC2CCCCC21
InChIInChI=1S/C13H22N2/c1-2-12(10-14)15-9-5-7-11-6-3-4-8-13(11)15/h11-13H,2-9H2,1H3
InChIKeyIRARFCQRYAWHNR-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.94
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile (PubChem CID 55207107) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile
PubChem CID55207107
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile
SMILESCCC(C#N)N1CCCC2CCCCC21
InChIInChI=1S/C13H22N2/c1-2-12(10-14)15-9-5-7-11-6-3-4-8-13(11)15/h11-13H,2-9H2,1H3
InChIKeyIRARFCQRYAWHNR-UHFFFAOYSA-N
XLogP2.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile (CID 55207107) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile is CCC(C#N)N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile?
The InChIKey is IRARFCQRYAWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-12(10-14)15-9-5-7-11-6-3-4-8-13(11)15/h11-13H,2-9H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile has a molecular weight of 206.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile is sourced from PubChem (CID 55207107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).