3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine

C15H25N — CID 70871098

IUPAC3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine
SMILESCCCCCC1=NC(C)=CCC2CCCC12
InChIInChI=1S/C15H25N/c1-3-4-5-9-15-14-8-6-7-13(14)11-10-12(2)16-15/h10,13-14H,3-9,11H2,1-2H3
InChIKeyWEFVKPWHLQAODB-UHFFFAOYSA-N
MW219.37 g/mol
LogP4.73
Rot. Bonds4

About 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine

3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine (PubChem CID 70871098) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine.

Molecular Properties

Compound Name3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine
PubChem CID70871098
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine
SMILESCCCCCC1=NC(C)=CCC2CCCC12
InChIInChI=1S/C15H25N/c1-3-4-5-9-15-14-8-6-7-13(14)11-10-12(2)16-15/h10,13-14H,3-9,11H2,1-2H3
InChIKeyWEFVKPWHLQAODB-UHFFFAOYSA-N
XLogP4.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine?
The IUPAC name of 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine (CID 70871098) is 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine.
What is the SMILES notation for 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine?
The canonical SMILES for 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine is CCCCCC1=NC(C)=CCC2CCCC12.
What is the InChIKey of 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine?
The InChIKey is WEFVKPWHLQAODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-3-4-5-9-15-14-8-6-7-13(14)11-10-12(2)16-15/h10,13-14H,3-9,11H2,1-2H3.
What are the key properties of 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine?
3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine has a molecular weight of 219.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pentyl-5,5a,6,7,8,8a-hexahydrocyclopenta[c]azepine is sourced from PubChem (CID 70871098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).