3-methyl-1-(3-propoxypropyl)-1,5-diazocane

C13H28N2O — CID 82947242

IUPAC3-methyl-1-(3-propoxypropyl)-1,5-diazocane
SMILESCCCOCCCN1CCCNCC(C)C1
InChIInChI=1S/C13H28N2O/c1-3-9-16-10-5-8-15-7-4-6-14-11-13(2)12-15/h13-14H,3-12H2,1-2H3
InChIKeyWMZVHOVENRBFQD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds6

About 3-methyl-1-(3-propoxypropyl)-1,5-diazocane

3-methyl-1-(3-propoxypropyl)-1,5-diazocane (PubChem CID 82947242) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methyl-1-(3-propoxypropyl)-1,5-diazocane.

Molecular Properties

Compound Name3-methyl-1-(3-propoxypropyl)-1,5-diazocane
PubChem CID82947242
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-methyl-1-(3-propoxypropyl)-1,5-diazocane
SMILESCCCOCCCN1CCCNCC(C)C1
InChIInChI=1S/C13H28N2O/c1-3-9-16-10-5-8-15-7-4-6-14-11-13(2)12-15/h13-14H,3-12H2,1-2H3
InChIKeyWMZVHOVENRBFQD-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
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
4-ethyl-1-(3-propoxypropyl)-1,5-diazocane
CID 82947156
3-methyl-1-[(3-methylcyclopentyl)methyl]-1,5-diazocane
CID 107415122
1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1,4-diazepane
CID 104560345
1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane
CID 175833983
3-methyl-1-(3-piperidin-4-yloxypropyl)piperidine
CID 63904524
3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
CID 63712685
1-[4-(2-methoxyethoxy)butyl]-3-methyl-1,4-diazepane
CID 113464190
1-butyl-3-methylpiperidine;ethane
CID 143349503
N-(3-propoxypropyl)piperidin-3-amine
CID 82939747
6-methyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane
CID 115521968

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propoxypropyl)-1,5-diazocane?
The IUPAC name of 3-methyl-1-(3-propoxypropyl)-1,5-diazocane (CID 82947242) is 3-methyl-1-(3-propoxypropyl)-1,5-diazocane.
What is the SMILES notation for 3-methyl-1-(3-propoxypropyl)-1,5-diazocane?
The canonical SMILES for 3-methyl-1-(3-propoxypropyl)-1,5-diazocane is CCCOCCCN1CCCNCC(C)C1.
What is the InChIKey of 3-methyl-1-(3-propoxypropyl)-1,5-diazocane?
The InChIKey is WMZVHOVENRBFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-3-9-16-10-5-8-15-7-4-6-14-11-13(2)12-15/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-methyl-1-(3-propoxypropyl)-1,5-diazocane?
3-methyl-1-(3-propoxypropyl)-1,5-diazocane has a molecular weight of 228.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propoxypropyl)-1,5-diazocane is sourced from PubChem (CID 82947242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).