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

C17H31N3 — CID 65324910

IUPAC6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile
SMILESCCNC(C)(C#N)CCCCN1CCCC2CCCC21
InChIInChI=1S/C17H31N3/c1-3-19-17(2,14-18)11-4-5-12-20-13-7-9-15-8-6-10-16(15)20/h15-16,19H,3-13H2,1-2H3
InChIKeyNJYYAHVZHMJTCE-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.31
Rot. Bonds7

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

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile (PubChem CID 65324910) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile.

Molecular Properties

Compound Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile
PubChem CID65324910
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile
SMILESCCNC(C)(C#N)CCCCN1CCCC2CCCC21
InChIInChI=1S/C17H31N3/c1-3-19-17(2,14-18)11-4-5-12-20-13-7-9-15-8-6-10-16(15)20/h15-16,19H,3-13H2,1-2H3
InChIKeyNJYYAHVZHMJTCE-UHFFFAOYSA-N
XLogP3.31
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.31
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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Related Compounds

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile
CID 65324959
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804026
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803115
5-(2,4-dimethylpiperidin-1-yl)-2-(ethylamino)-2-methylpentanenitrile
CID 62331839
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106803784
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-amino-2-ethylpentanenitrile
CID 106803113
5-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)pentanenitrile
CID 62124864
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexan-1-ol
CID 65322125
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(ethylamino)pentan-1-ol
CID 106809327
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 102727949
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylhexanenitrile
CID 79918629
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propylamino)hexanenitrile
CID 104968525

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile?
The IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile (CID 65324910) is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile.
What is the SMILES notation for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile?
The canonical SMILES for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile is CCNC(C)(C#N)CCCCN1CCCC2CCCC21.
What is the InChIKey of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile?
The InChIKey is NJYYAHVZHMJTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-3-19-17(2,14-18)11-4-5-12-20-13-7-9-15-8-6-10-16(15)20/h15-16,19H,3-13H2,1-2H3.
What are the key properties of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile?
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(ethylamino)-2-methylhexanenitrile has a molecular weight of 277.46 g/mol, XLogP of 3.31, 7 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-(ethylamino)-2-methylhexanenitrile is sourced from PubChem (CID 65324910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).