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

C15H22N2S — CID 667079

IUPACN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/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
InChIKeyZINMQQDEGZXEHA-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.59
Rot. Bonds4

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

N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 667079) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID667079
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCSc1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H22N2S/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
InChIKeyZINMQQDEGZXEHA-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.59
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?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 667079) is N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is CSc1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZINMQQDEGZXEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/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.
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 262.42 g/mol, XLogP of 2.59, 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 is sourced from PubChem (CID 667079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).