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

C15H23ClN2S — CID 6602722

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCSc1ccc(CNC2CN3CCC2CC3)cc1.Cl
InChIInChI=1S/C15H22N2S.ClH/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17;/h2-5,13,15-16H,6-11H2,1H3;1H
InChIKeyDYTZZDVSLPWJSG-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.01
Rot. Bonds4

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

N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (PubChem CID 6602722) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
PubChem CID6602722
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCSc1ccc(CNC2CN3CCC2CC3)cc1.Cl
InChIInChI=1S/C15H22N2S.ClH/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17;/h2-5,13,15-16H,6-11H2,1H3;1H
InChIKeyDYTZZDVSLPWJSG-UHFFFAOYSA-N
XLogP3.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (CID 6602722) is N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is CSc1ccc(CNC2CN3CCC2CC3)cc1.Cl.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The InChIKey is DYTZZDVSLPWJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S.ClH/c1-18-14-4-2-12(3-5-14)10-16-15-11-17-8-6-13(15)7-9-17;/h2-5,13,15-16H,6-11H2,1H3;1H.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride has a molecular weight of 298.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is sourced from PubChem (CID 6602722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).