4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane

C16H34N2 — CID 113287778

IUPAC4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane
SMILESCCC1CCN(CCCCC(C)C)CCC(C)N1
InChIInChI=1S/C16H34N2/c1-5-16-10-13-18(12-9-15(4)17-16)11-7-6-8-14(2)3/h14-17H,5-13H2,1-4H3
InChIKeyZKOAGHWQOMLUCR-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.67
Rot. Bonds6

About 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane

4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane (PubChem CID 113287778) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane
PubChem CID113287778
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane
SMILESCCC1CCN(CCCCC(C)C)CCC(C)N1
InChIInChI=1S/C16H34N2/c1-5-16-10-13-18(12-9-15(4)17-16)11-7-6-8-14(2)3/h14-17H,5-13H2,1-4H3
InChIKeyZKOAGHWQOMLUCR-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.67
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

4-ethyl-6-methyl-1-(5,5,5-trifluoropentyl)-1,5-diazocane
CID 115521970
ethane;4-ethyl-1-(6-methylheptyl)piperidine
CID 170614915
4-ethyl-6-methyl-1-(4-methylpentan-2-yl)-1,5-diazocane
CID 54973100
4-chloro-1-(4-methylpentyl)piperidine
CID 83168582
N-ethyl-1-(7-methyloctyl)piperidin-4-amine
CID 114004129
4-butoxy-1-(5-methylhexyl)piperidine
CID 156530555
(3R,5S)-3,5-dimethyl-1-(4-methylpentyl)piperazine
CID 145194084
3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
4-ethyl-6-methyl-1-[(1-methylcyclopentyl)methyl]-1,5-diazocane
CID 55261020
1-[(1-cyclopropylcyclopropyl)methyl]-4-ethyl-6-methyl-1,5-diazocane
CID 114095787
1-(1,3-dimethylpiperidin-4-yl)-4-ethyl-6-methyl-1,5-diazocane
CID 114505870
1-(7-methyloctyl)-4-propan-2-ylpiperazine
CID 168753861

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane (CID 113287778) is 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane is CCC1CCN(CCCCC(C)C)CCC(C)N1.
What is the InChIKey of 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane?
The InChIKey is ZKOAGHWQOMLUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-5-16-10-13-18(12-9-15(4)17-16)11-7-6-8-14(2)3/h14-17H,5-13H2,1-4H3.
What are the key properties of 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane?
4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane has a molecular weight of 254.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methyl-1-(5-methylhexyl)-1,5-diazocane is sourced from PubChem (CID 113287778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).