3-butyl-1-azacyclododeca-1,5,9-triene

C15H25N — CID 70595592

IUPAC3-butyl-1-azacyclododeca-1,5,9-triene
SMILESCCCCC1/C=N/CCC=CCCC=CC1
InChIInChI=1S/C15H25N/c1-2-3-11-15-12-9-7-5-4-6-8-10-13-16-14-15/h6-9,14-15H,2-5,10-13H2,1H3/b8-6?,9-7?,16-14+
InChIKeyDKERCKLXBZQPNT-VSTHSFFNSA-N
MW219.37 g/mol
LogP4.55
Rot. Bonds3

About 3-butyl-1-azacyclododeca-1,5,9-triene

3-butyl-1-azacyclododeca-1,5,9-triene (PubChem CID 70595592) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-butyl-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3-butyl-1-azacyclododeca-1,5,9-triene
PubChem CID70595592
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-butyl-1-azacyclododeca-1,5,9-triene
SMILESCCCCC1/C=N/CCC=CCCC=CC1
InChIInChI=1S/C15H25N/c1-2-3-11-15-12-9-7-5-4-6-8-10-13-16-14-15/h6-9,14-15H,2-5,10-13H2,1H3/b8-6?,9-7?,16-14+
InChIKeyDKERCKLXBZQPNT-VSTHSFFNSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-azacyclododeca-1,5,9-triene?
The IUPAC name of 3-butyl-1-azacyclododeca-1,5,9-triene (CID 70595592) is 3-butyl-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for 3-butyl-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for 3-butyl-1-azacyclododeca-1,5,9-triene is CCCCC1/C=N/CCC=CCCC=CC1.
What is the InChIKey of 3-butyl-1-azacyclododeca-1,5,9-triene?
The InChIKey is DKERCKLXBZQPNT-VSTHSFFNSA-N. The full InChI is InChI=1S/C15H25N/c1-2-3-11-15-12-9-7-5-4-6-8-10-13-16-14-15/h6-9,14-15H,2-5,10-13H2,1H3/b8-6?,9-7?,16-14+.
What are the key properties of 3-butyl-1-azacyclododeca-1,5,9-triene?
3-butyl-1-azacyclododeca-1,5,9-triene has a molecular weight of 219.37 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 70595592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).