(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

C22H28N2O — CID 944947

IUPAC(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc([C@H](Cc2ccccc2)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C22H28N2O/c1-25-20-9-7-18(8-10-20)21(15-17-5-3-2-4-6-17)23-22-16-24-13-11-19(22)12-14-24/h2-10,19,21-23H,11-16H2,1H3/t21-,22-/m0/s1
InChIKeyUOMBRGFRARDBQJ-VXKWHMMOSA-N
MW336.48 g/mol
LogP3.66
Rot. Bonds6

About (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 944947) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID944947
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc([C@H](Cc2ccccc2)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C22H28N2O/c1-25-20-9-7-18(8-10-20)21(15-17-5-3-2-4-6-17)23-22-16-24-13-11-19(22)12-14-24/h2-10,19,21-23H,11-16H2,1H3/t21-,22-/m0/s1
InChIKeyUOMBRGFRARDBQJ-VXKWHMMOSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 944947) is (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc([C@H](Cc2ccccc2)N[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is UOMBRGFRARDBQJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H28N2O/c1-25-20-9-7-18(8-10-20)21(15-17-5-3-2-4-6-17)23-22-16-24-13-11-19(22)12-14-24/h2-10,19,21-23H,11-16H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 336.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 944947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).