N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine

C16H24N2S — CID 105364028

IUPACN-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESCSc1ccc(C(C)NC2CCN3CCC2C3)cc1
InChIInChI=1S/C16H24N2S/c1-12(13-3-5-15(19-2)6-4-13)17-16-8-10-18-9-7-14(16)11-18/h3-6,12,14,16-17H,7-11H2,1-2H3
InChIKeyPIKISRMONYIPOM-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.15
Rot. Bonds4

About N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine

N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 105364028) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID105364028
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
SMILESCSc1ccc(C(C)NC2CCN3CCC2C3)cc1
InChIInChI=1S/C16H24N2S/c1-12(13-3-5-15(19-2)6-4-13)17-16-8-10-18-9-7-14(16)11-18/h3-6,12,14,16-17H,7-11H2,1-2H3
InChIKeyPIKISRMONYIPOM-UHFFFAOYSA-N
XLogP3.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 114985358
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745
N-[1-(2,6-difluorophenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364354
N-[(1R)-1-pyridin-3-ylethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364766
1-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidin-3-amine
CID 61462428
2,3-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]cyclopentan-1-amine
CID 64908890
N-[1-(4-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195066
1-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]piperidin-3-amine
CID 61212533
N-(4-methylsulfanylphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121567
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364025
N-[1-(4-methylsulfanylphenyl)ethyl]cyclohexanamine
CID 43189980

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine (CID 105364028) is N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine is CSc1ccc(C(C)NC2CCN3CCC2C3)cc1.
What is the InChIKey of N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is PIKISRMONYIPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12(13-3-5-15(19-2)6-4-13)17-16-8-10-18-9-7-14(16)11-18/h3-6,12,14,16-17H,7-11H2,1-2H3.
What are the key properties of N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine?
N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 276.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfanylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 105364028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).