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

C18H28N2S — CID 107646036

IUPAC9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccccc1SC
InChIInChI=1S/C18H28N2S/c1-3-11-19-14-12-15-7-6-8-16(13-14)20(15)17-9-4-5-10-18(17)21-2/h4-5,9-10,14-16,19H,3,6-8,11-13H2,1-2H3
InChIKeyQZWIPGLGLYWLKX-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.30
Rot. Bonds5

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

9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 107646036) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID107646036
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccccc1SC
InChIInChI=1S/C18H28N2S/c1-3-11-19-14-12-15-7-6-8-16(13-14)20(15)17-9-4-5-10-18(17)21-2/h4-5,9-10,14-16,19H,3,6-8,11-13H2,1-2H3
InChIKeyQZWIPGLGLYWLKX-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 45926
Piperidine, 1-(3-(N-(2-ethylthiophenyl)-N-methylamino)propyl)-
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CID 3056527

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 107646036) is 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is CCCNC1CC2CCCC(C1)N2c1ccccc1SC.
What is the InChIKey of 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is QZWIPGLGLYWLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-3-11-19-14-12-15-7-6-8-16(13-14)20(15)17-9-4-5-10-18(17)21-2/h4-5,9-10,14-16,19H,3,6-8,11-13H2,1-2H3.
What are the key properties of 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 304.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 107646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).