6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile

C15H27N3 — CID 65324959

IUPAC6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCN1CCCC2CCCC21
InChIInChI=1S/C15H27N3/c1-15(17,12-16)9-2-3-10-18-11-5-7-13-6-4-8-14(13)18/h13-14H,2-11,17H2,1H3
InChIKeyAGNPHKQYKLZEMB-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.66
Rot. Bonds5

About 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile (PubChem CID 65324959) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile.

Molecular Properties

Compound Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile
PubChem CID65324959
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile
SMILESCC(N)(C#N)CCCCN1CCCC2CCCC21
InChIInChI=1S/C15H27N3/c1-15(17,12-16)9-2-3-10-18-11-5-7-13-6-4-8-14(13)18/h13-14H,2-11,17H2,1H3
InChIKeyAGNPHKQYKLZEMB-UHFFFAOYSA-N
XLogP2.66
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile?
The IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile (CID 65324959) is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile.
What is the SMILES notation for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile?
The canonical SMILES for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile is CC(N)(C#N)CCCCN1CCCC2CCCC21.
What is the InChIKey of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile?
The InChIKey is AGNPHKQYKLZEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-15(17,12-16)9-2-3-10-18-11-5-7-13-6-4-8-14(13)18/h13-14H,2-11,17H2,1H3.
What are the key properties of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile?
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile has a molecular weight of 249.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile is sourced from PubChem (CID 65324959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).