1-(5-methylhexyl)-1,5-diazocane

C13H28N2 — CID 115326852

IUPAC1-(5-methylhexyl)-1,5-diazocane
SMILESCC(C)CCCCN1CCCNCCC1
InChIInChI=1S/C13H28N2/c1-13(2)7-3-4-10-15-11-5-8-14-9-6-12-15/h13-14H,3-12H2,1-2H3
InChIKeyBRNURXLINQOXEI-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.50
Rot. Bonds5

About 1-(5-methylhexyl)-1,5-diazocane

1-(5-methylhexyl)-1,5-diazocane (PubChem CID 115326852) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 1-(5-methylhexyl)-1,5-diazocane.

Molecular Properties

Compound Name1-(5-methylhexyl)-1,5-diazocane
PubChem CID115326852
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name1-(5-methylhexyl)-1,5-diazocane
SMILESCC(C)CCCCN1CCCNCCC1
InChIInChI=1S/C13H28N2/c1-13(2)7-3-4-10-15-11-5-8-14-9-6-12-15/h13-14H,3-12H2,1-2H3
InChIKeyBRNURXLINQOXEI-UHFFFAOYSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methylnonyl)piperazine
CID 170614920
3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
4-methyl-N-(4-piperazin-1-ylbutyl)pentan-1-amine
CID 115240408
3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327082
1-(6-methylheptyl)-4-(3-piperidin-4-ylpropyl)piperidine
CID 123314475
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
potassium 1-methanidyl-4-(5-methylhexyl)piperazine
CID 155750789
1-pentylpiperidine;pyrrolidine
CID 69027489
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(7-methyloctyl)-4-propan-2-ylpiperazine
CID 168753861
4-(1,4-diazepan-1-yl)butan-1-amine
CID 64981149
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-1,5-diazocane?
The IUPAC name of 1-(5-methylhexyl)-1,5-diazocane (CID 115326852) is 1-(5-methylhexyl)-1,5-diazocane.
What is the SMILES notation for 1-(5-methylhexyl)-1,5-diazocane?
The canonical SMILES for 1-(5-methylhexyl)-1,5-diazocane is CC(C)CCCCN1CCCNCCC1.
What is the InChIKey of 1-(5-methylhexyl)-1,5-diazocane?
The InChIKey is BRNURXLINQOXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-13(2)7-3-4-10-15-11-5-8-14-9-6-12-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-(5-methylhexyl)-1,5-diazocane?
1-(5-methylhexyl)-1,5-diazocane has a molecular weight of 212.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-1,5-diazocane is sourced from PubChem (CID 115326852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).