3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

C15H25N — CID 146319659

IUPAC3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)CC1=CC2CCCCCCC2C=N1
InChIInChI=1S/C15H25N/c1-12(2)9-15-10-13-7-5-3-4-6-8-14(13)11-16-15/h10-14H,3-9H2,1-2H3
InChIKeyPKJQMHBEFKCZPE-UHFFFAOYSA-N
MW219.37 g/mol
LogP4.59
Rot. Bonds2

About 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine

3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (PubChem CID 146319659) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.

Molecular Properties

Compound Name3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
PubChem CID146319659
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
SMILESCC(C)CC1=CC2CCCCCCC2C=N1
InChIInChI=1S/C15H25N/c1-12(2)9-15-10-13-7-5-3-4-6-8-14(13)11-16-15/h10-14H,3-9H2,1-2H3
InChIKeyPKJQMHBEFKCZPE-UHFFFAOYSA-N
XLogP4.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The IUPAC name of 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine (CID 146319659) is 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine.
What is the SMILES notation for 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The canonical SMILES for 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is CC(C)CC1=CC2CCCCCCC2C=N1.
What is the InChIKey of 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
The InChIKey is PKJQMHBEFKCZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-12(2)9-15-10-13-7-5-3-4-6-8-14(13)11-16-15/h10-14H,3-9H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine?
3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine has a molecular weight of 219.37 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine is sourced from PubChem (CID 146319659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).