1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine

C16H31NO — CID 71027226

IUPAC1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine
SMILESCCCCCC12CCC(C(NC)OC)(CC1)CC2
InChIInChI=1S/C16H31NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h14,17H,4-13H2,1-3H3
InChIKeyQULHYBLAOXLTHK-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.10
Rot. Bonds7

About 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine

1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine (PubChem CID 71027226) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine.

Molecular Properties

Compound Name1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine
PubChem CID71027226
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine
SMILESCCCCCC12CCC(C(NC)OC)(CC1)CC2
InChIInChI=1S/C16H31NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h14,17H,4-13H2,1-3H3
InChIKeyQULHYBLAOXLTHK-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium
CID 20755113
1-pentylbicyclo[2.2.2]octane
CID 13184608
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046
1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
CID 123496195
1-hexyl-N-methylcyclopropan-1-amine
CID 142399349
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine?
The IUPAC name of 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine (CID 71027226) is 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine.
What is the SMILES notation for 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine?
The canonical SMILES for 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine is CCCCCC12CCC(C(NC)OC)(CC1)CC2.
What is the InChIKey of 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine?
The InChIKey is QULHYBLAOXLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h14,17H,4-13H2,1-3H3.
What are the key properties of 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine?
1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine has a molecular weight of 253.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-methyl-1-(4-pentyl-1-bicyclo[2.2.2]octanyl)methanamine is sourced from PubChem (CID 71027226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).