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

C14H20N2O — CID 43121635

IUPACN-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2O/c1-17-13-4-2-12(3-5-13)15-14-10-16-8-6-11(14)7-9-16/h2-5,11,14-15H,6-10H2,1H3
InChIKeyINPKGLAUMXOZPT-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.20
Rot. Bonds3

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

N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43121635) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43121635
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC NameN-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2O/c1-17-13-4-2-12(3-5-13)15-14-10-16-8-6-11(14)7-9-16/h2-5,11,14-15H,6-10H2,1H3
InChIKeyINPKGLAUMXOZPT-UHFFFAOYSA-N
XLogP2.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.20
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-(3,5-dimethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121578
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
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-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
N-(4-propan-2-yloxyphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363818
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43121635) is N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc(NC2CN3CCC2CC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is INPKGLAUMXOZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-17-13-4-2-12(3-5-13)15-14-10-16-8-6-11(14)7-9-16/h2-5,11,14-15H,6-10H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 232.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43121635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).