3-(azocan-1-yl)butanenitrile

C11H20N2 — CID 60913131

IUPAC3-(azocan-1-yl)butanenitrile
SMILESCC(CC#N)N1CCCCCCC1
InChIInChI=1S/C11H20N2/c1-11(7-8-12)13-9-5-3-2-4-6-10-13/h11H,2-7,9-10H2,1H3
InChIKeyGUDAKBPTRXJPOI-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.55
Rot. Bonds2

About 3-(azocan-1-yl)butanenitrile

3-(azocan-1-yl)butanenitrile (PubChem CID 60913131) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-(azocan-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(azocan-1-yl)butanenitrile
PubChem CID60913131
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-(azocan-1-yl)butanenitrile
SMILESCC(CC#N)N1CCCCCCC1
InChIInChI=1S/C11H20N2/c1-11(7-8-12)13-9-5-3-2-4-6-10-13/h11H,2-7,9-10H2,1H3
InChIKeyGUDAKBPTRXJPOI-UHFFFAOYSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-pyrrolidin-1-ylbutanenitrile
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3-(4-butan-2-ylpiperazin-1-yl)butanenitrile
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3-(6-azaspiro[2.5]octan-6-yl)butanenitrile
CID 126990250
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]butanenitrile
CID 63312681
1-(4-piperidin-1-ylpentan-2-yl)piperidine
CID 174442116
3-[3-(hydroxymethyl)azepan-1-yl]butanenitrile
CID 164645160
3-(3-methylidenepiperidin-1-yl)butanenitrile
CID 130693759
3-(4-cyclopropylpiperazin-1-yl)butanenitrile
CID 61441190
3-(4-ethylpiperidin-1-yl)butanenitrile
CID 61361415
(3R)-3-[(3S)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butanenitrile
CID 99847353
3-[3-(methylamino)piperidin-1-yl]butanenitrile
CID 62547428
3-[4-(hydroxymethyl)piperidin-1-yl]butanenitrile
CID 60913650

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)butanenitrile?
The IUPAC name of 3-(azocan-1-yl)butanenitrile (CID 60913131) is 3-(azocan-1-yl)butanenitrile.
What is the SMILES notation for 3-(azocan-1-yl)butanenitrile?
The canonical SMILES for 3-(azocan-1-yl)butanenitrile is CC(CC#N)N1CCCCCCC1.
What is the InChIKey of 3-(azocan-1-yl)butanenitrile?
The InChIKey is GUDAKBPTRXJPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-11(7-8-12)13-9-5-3-2-4-6-10-13/h11H,2-7,9-10H2,1H3.
What are the key properties of 3-(azocan-1-yl)butanenitrile?
3-(azocan-1-yl)butanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)butanenitrile is sourced from PubChem (CID 60913131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).