1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine

C17H35N3 — CID 79973836

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine
SMILESCCCCCCCCC(NCC)C1CN2CCN1CC2
InChIInChI=1S/C17H35N3/c1-3-5-6-7-8-9-10-16(18-4-2)17-15-19-11-13-20(17)14-12-19/h16-18H,3-15H2,1-2H3
InChIKeyLOUWYLZEKIRYKE-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.71
Rot. Bonds10

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine (PubChem CID 79973836) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine
PubChem CID79973836
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine
SMILESCCCCCCCCC(NCC)C1CN2CCN1CC2
InChIInChI=1S/C17H35N3/c1-3-5-6-7-8-9-10-16(18-4-2)17-15-19-11-13-20(17)14-12-19/h16-18H,3-15H2,1-2H3
InChIKeyLOUWYLZEKIRYKE-UHFFFAOYSA-N
XLogP2.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.71
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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
CID 79973669
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
CID 83162240
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentylhydrazine
CID 105249829
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 79974431
1-(6-bicyclo[3.1.0]hexanyl)-N-ethyloctan-1-amine
CID 115832332
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773
1-cyclobutyl-N-ethylundecan-1-amine
CID 64986983
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
CID 79974264
1-cyclohexyl-N-ethyloctan-1-amine
CID 63413572
1-cyclooctyl-N-ethylheptan-1-amine
CID 80603132
1-cyclohexyl-N-ethyldodecan-1-amine
CID 114981553
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308876

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine (CID 79973836) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine is CCCCCCCCC(NCC)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine?
The InChIKey is LOUWYLZEKIRYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-3-5-6-7-8-9-10-16(18-4-2)17-15-19-11-13-20(17)14-12-19/h16-18H,3-15H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine has a molecular weight of 281.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine is sourced from PubChem (CID 79973836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).