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

C14H20N2S — CID 43121567

IUPACN-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2S/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
InChIKeyPXKODEXBQGWPCM-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.91
Rot. Bonds3

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

N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43121567) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43121567
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(NC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H20N2S/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
InChIKeyPXKODEXBQGWPCM-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
(3R)-N-(4-iodophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28975416
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617024
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(4-pyrrolidin-1-ylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43732240
N-(4-ethoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121545
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
N-(4-phenoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 11254890
N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364028
N-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43684589
N-[4-(difluoromethylsulfonyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43455310
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43673429

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43121567) is N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is CSc1ccc(NC2CN3CCC2CC3)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is PXKODEXBQGWPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/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-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 248.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43121567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).