2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene

C16H27N — CID 70531114

IUPAC2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene
SMILESCC(C)C(C)C1CC=CCCC=CCC/C=N/1
InChIInChI=1S/C16H27N/c1-14(2)15(3)16-12-10-8-6-4-5-7-9-11-13-17-16/h5,7-8,10,13-16H,4,6,9,11-12H2,1-3H3/b7-5?,10-8?,17-13+
InChIKeySSUWUQYXOKORLC-XFQHGKMDSA-N
MW233.40 g/mol
LogP4.79
Rot. Bonds2

About 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene

2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene (PubChem CID 70531114) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene
PubChem CID70531114
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene
SMILESCC(C)C(C)C1CC=CCCC=CCC/C=N/1
InChIInChI=1S/C16H27N/c1-14(2)15(3)16-12-10-8-6-4-5-7-9-11-13-17-16/h5,7-8,10,13-16H,4,6,9,11-12H2,1-3H3/b7-5?,10-8?,17-13+
InChIKeySSUWUQYXOKORLC-XFQHGKMDSA-N
XLogP4.79
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.79
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 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene (CID 70531114) is 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene is CC(C)C(C)C1CC=CCCC=CCC/C=N/1.
What is the InChIKey of 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene?
The InChIKey is SSUWUQYXOKORLC-XFQHGKMDSA-N. The full InChI is InChI=1S/C16H27N/c1-14(2)15(3)16-12-10-8-6-4-5-7-9-11-13-17-16/h5,7-8,10,13-16H,4,6,9,11-12H2,1-3H3/b7-5?,10-8?,17-13+.
What are the key properties of 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene?
2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene has a molecular weight of 233.40 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-yl)-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 70531114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).