2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine

C16H31N — CID 106778471

IUPAC2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
SMILESCCCCCCCCC1CCC2CCCC2N1
InChIInChI=1S/C16H31N/c1-2-3-4-5-6-7-10-15-13-12-14-9-8-11-16(14)17-15/h14-17H,2-13H2,1H3
InChIKeyKXBKSXMWNFSODX-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.66
Rot. Bonds7

About 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine

2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine (PubChem CID 106778471) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
PubChem CID106778471
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
SMILESCCCCCCCCC1CCC2CCCC2N1
InChIInChI=1S/C16H31N/c1-2-3-4-5-6-7-10-15-13-12-14-9-8-11-16(14)17-15/h14-17H,2-13H2,1H3
InChIKeyKXBKSXMWNFSODX-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2-hexyl-5-nonylpyrrolidine
CID 163001890
(2S,6R)-2-butyl-6-hexylpiperidine
CID 139750067
2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 85289021
(2R,5S)-2,5-dipentylpyrrolidine
CID 15831903
2-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778104
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
2-(3-methylbutyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778439
(2R,5R)-2-pentyl-5-propylpyrrolidine
CID 10846548
(2S,5R)-2-methyl-5-pentadecylpyrrolidine
CID 15722672
(2S,5S)-2-methyl-5-nonylpyrrolidine
CID 15722669
(2S,6R)-2-methyl-6-pentadecylpiperidine;hydrochloride
CID 24774422
(2S,6R)-2-methyl-6-tridecylpiperidine;hydrochloride
CID 24773513

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The IUPAC name of 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine (CID 106778471) is 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine.
What is the SMILES notation for 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The canonical SMILES for 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine is CCCCCCCCC1CCC2CCCC2N1.
What is the InChIKey of 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
The InChIKey is KXBKSXMWNFSODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-2-3-4-5-6-7-10-15-13-12-14-9-8-11-16(14)17-15/h14-17H,2-13H2,1H3.
What are the key properties of 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine?
2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine has a molecular weight of 237.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine is sourced from PubChem (CID 106778471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).