N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine

C23H37NO2 — CID 14895665

IUPACN,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine
SMILESCCN(CC)CCCOC1(c2ccccc2)CC2CCC1(C)OC2(C)C
InChIInChI=1S/C23H37NO2/c1-6-24(7-2)16-11-17-25-23(19-12-9-8-10-13-19)18-20-14-15-22(23,5)26-21(20,3)4/h8-10,12-13,20H,6-7,11,14-18H2,1-5H3
InChIKeyGWWRXCKWVKSIOU-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.00
Rot. Bonds8

About N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine

N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine (PubChem CID 14895665) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine
PubChem CID14895665
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC NameN,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine
SMILESCCN(CC)CCCOC1(c2ccccc2)CC2CCC1(C)OC2(C)C
InChIInChI=1S/C23H37NO2/c1-6-24(7-2)16-11-17-25-23(19-12-9-8-10-13-19)18-20-14-15-22(23,5)26-21(20,3)4/h8-10,12-13,20H,6-7,11,14-18H2,1-5H3
InChIKeyGWWRXCKWVKSIOU-UHFFFAOYSA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
CID 46188793
(6-Cyclohexyl-6-phenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
CID 75167446
1-[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]-N,N-dimethylmethanamine
CID 156014269
[(2R,5R)-5-cyclohexyl-5-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
CID 156014204
1-[(2R,6R)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]-N,N-dimethylmethanamine
CID 156017826
[(2R,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
CID 156020167
1-(6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl)-N,N-dimethylmethanamine
CID 156020548
[(2R,5S)-5-cyclohexyl-5-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
CID 156021190
[(2R,6R)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
CID 156021441
6-[(2-Fluorophenyl)methoxy]-1,3,3,5-tetramethyl-2-oxabicyclo[2.2.2]octane
CID 20197997
6-[(2-Fluorophenyl)methoxy]-1,3,3,6-tetramethyl-2-oxabicyclo[2.2.2]octane
CID 20198032
[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
CID 46188794

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine (CID 14895665) is N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine is CCN(CC)CCCOC1(c2ccccc2)CC2CCC1(C)OC2(C)C.
What is the InChIKey of N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine?
The InChIKey is GWWRXCKWVKSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-6-24(7-2)16-11-17-25-23(19-12-9-8-10-13-19)18-20-14-15-22(23,5)26-21(20,3)4/h8-10,12-13,20H,6-7,11,14-18H2,1-5H3.
What are the key properties of N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine?
N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine has a molecular weight of 359.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(1,3,3-trimethyl-6-phenyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]propan-1-amine is sourced from PubChem (CID 14895665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).