N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

C15H22N2O — CID 43121545

IUPACN-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2O/c1-2-18-14-5-3-13(4-6-14)16-15-11-17-9-7-12(15)8-10-17/h3-6,12,15-16H,2,7-11H2,1H3
InChIKeyABGPNRHCPBYPIG-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.59
Rot. Bonds4

About N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine

N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43121545) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43121545
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCOc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2O/c1-2-18-14-5-3-13(4-6-14)16-15-11-17-9-7-12(15)8-10-17/h3-6,12,15-16H,2,7-11H2,1H3
InChIKeyABGPNRHCPBYPIG-UHFFFAOYSA-N
XLogP2.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 60934608
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-ethoxy-2-methylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 60936279
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-4-ethoxybenzamide
CID 4029681
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
2-(4-ethoxyanilino)cyclohexan-1-ol
CID 60883757
N-(2-ethoxy-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43730192
(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43121545) is N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is CCOc1ccc(NC2CN3CCC2CC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ABGPNRHCPBYPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-18-14-5-3-13(4-6-14)16-15-11-17-9-7-12(15)8-10-17/h3-6,12,15-16H,2,7-11H2,1H3.
What are the key properties of N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 246.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43121545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).