N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

C18H28N2S — CID 61241578

IUPACN-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCSc1ccccc1NC1C2CCCC1CN(C(C)C)C2
InChIInChI=1S/C18H28N2S/c1-13(2)20-11-14-7-6-8-15(12-20)18(14)19-16-9-4-5-10-17(16)21-3/h4-5,9-10,13-15,18-19H,6-8,11-12H2,1-3H3
InChIKeyPODDIUOYHXXTAB-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.33
Rot. Bonds4

About N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine

N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 61241578) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID61241578
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC NameN-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCSc1ccccc1NC1C2CCCC1CN(C(C)C)C2
InChIInChI=1S/C18H28N2S/c1-13(2)20-11-14-7-6-8-15(12-20)18(14)19-16-9-4-5-10-17(16)21-3/h4-5,9-10,13-15,18-19H,6-8,11-12H2,1-3H3
InChIKeyPODDIUOYHXXTAB-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 61241578) is N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is CSc1ccccc1NC1C2CCCC1CN(C(C)C)C2.
What is the InChIKey of N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is PODDIUOYHXXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-13(2)20-11-14-7-6-8-15(12-20)18(14)19-16-9-4-5-10-17(16)21-3/h4-5,9-10,13-15,18-19H,6-8,11-12H2,1-3H3.
What are the key properties of N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 304.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 61241578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).