2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine

C16H27N — CID 134546561

IUPAC2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine
SMILESCC(C)(C)CC1=NC2CCCCCCC2C=C1
InChIInChI=1S/C16H27N/c1-16(2,3)12-14-11-10-13-8-6-4-5-7-9-15(13)17-14/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyJZHQQORJWQKRGS-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.77
Rot. Bonds1

About 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine

2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine (PubChem CID 134546561) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine
PubChem CID134546561
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine
SMILESCC(C)(C)CC1=NC2CCCCCCC2C=C1
InChIInChI=1S/C16H27N/c1-16(2,3)12-14-11-10-13-8-6-4-5-7-9-15(13)17-14/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyJZHQQORJWQKRGS-UHFFFAOYSA-N
XLogP4.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine?
The IUPAC name of 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine (CID 134546561) is 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine is CC(C)(C)CC1=NC2CCCCCCC2C=C1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine?
The InChIKey is JZHQQORJWQKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-16(2,3)12-14-11-10-13-8-6-4-5-7-9-15(13)17-14/h10-11,13,15H,4-9,12H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine?
2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine has a molecular weight of 233.40 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyridine is sourced from PubChem (CID 134546561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).