4-ethyl-1-(3-propoxypropyl)-1,5-diazocane

C14H30N2O — CID 82947156

IUPAC4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
SMILESCCCOCCCN1CCCNC(CC)CC1
InChIInChI=1S/C14H30N2O/c1-3-12-17-13-6-10-16-9-5-8-15-14(4-2)7-11-16/h14-15H,3-13H2,1-2H3
InChIKeyKFJYUYKJOBKVON-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.27
Rot. Bonds7

About 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane

4-ethyl-1-(3-propoxypropyl)-1,5-diazocane (PubChem CID 82947156) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
PubChem CID82947156
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
SMILESCCCOCCCN1CCCNC(CC)CC1
InChIInChI=1S/C14H30N2O/c1-3-12-17-13-6-10-16-9-5-8-15-14(4-2)7-11-16/h14-15H,3-13H2,1-2H3
InChIKeyKFJYUYKJOBKVON-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propoxypropyl)-1,5-diazocane
CID 82947499
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
2-[2-(3-pyrrolidin-1-ylpropoxy)ethyl]piperidine
CID 62341420
3-ethyl-1-pentyl-1,4-diazepane
CID 64869528
3-methyl-1-(3-propoxypropyl)-1,5-diazocane
CID 82947242
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458848
3-ethyl-1-octyl-1,4-diazepane
CID 64871697
4-ethyl-1-(3-piperidin-2-ylpropyl)piperidine
CID 62212363
4-ethyl-1-(3-methylsulfinylbutyl)-1,5-diazocane
CID 113490855
1-[3-(2-methoxyethoxy)propyl]-3-(2-methylpropyl)-1,4-diazepane
CID 103414477
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
1-butyl-N-(pyrrolidin-2-ylmethyl)piperidin-4-amine
CID 106637748

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane (CID 82947156) is 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane is CCCOCCCN1CCCNC(CC)CC1.
What is the InChIKey of 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane?
The InChIKey is KFJYUYKJOBKVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-3-12-17-13-6-10-16-9-5-8-15-14(4-2)7-11-16/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane?
4-ethyl-1-(3-propoxypropyl)-1,5-diazocane has a molecular weight of 242.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-propoxypropyl)-1,5-diazocane is sourced from PubChem (CID 82947156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).