N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C22H28N2O — CID 17159388

IUPACN-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(COc2cccc(CNC3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C22H28N2O/c1-17-5-7-18(8-6-17)16-25-21-4-2-3-19(13-21)14-23-22-15-24-11-9-20(22)10-12-24/h2-8,13,20,22-23H,9-12,14-16H2,1H3
InChIKeyYJTJIXLPYRNHOZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.76
Rot. Bonds6

About N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 17159388) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID17159388
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC NameN-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(COc2cccc(CNC3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C22H28N2O/c1-17-5-7-18(8-6-17)16-25-21-4-2-3-19(13-21)14-23-22-15-24-11-9-20(22)10-12-24/h2-8,13,20,22-23H,9-12,14-16H2,1H3
InChIKeyYJTJIXLPYRNHOZ-UHFFFAOYSA-N
XLogP3.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(3R)-N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834296
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 17055072
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 6471253
N-[(3-ethoxyphenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364330
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159368
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159511
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158805
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158799
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
(2S)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29186893

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 17159388) is N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(COc2cccc(CNC3CN4CCC3CC4)c2)cc1.
What is the InChIKey of N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is YJTJIXLPYRNHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-17-5-7-18(8-6-17)16-25-21-4-2-3-19(13-21)14-23-22-15-24-11-9-20(22)10-12-24/h2-8,13,20,22-23H,9-12,14-16H2,1H3.
What are the key properties of N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 336.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 17159388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).