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

C16H24N2S — CID 62714507

IUPACN-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2c1cccc(SC)c1
InChIInChI=1S/C16H24N2S/c1-17-12-9-13-5-3-6-14(10-12)18(13)15-7-4-8-16(11-15)19-2/h4,7-8,11-14,17H,3,5-6,9-10H2,1-2H3
InChIKeyMLRWOYNWPHHSEG-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.52
Rot. Bonds3

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

N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62714507) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62714507
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCNC1CC2CCCC(C1)N2c1cccc(SC)c1
InChIInChI=1S/C16H24N2S/c1-17-12-9-13-5-3-6-14(10-12)18(13)15-7-4-8-16(11-15)19-2/h4,7-8,11-14,17H,3,5-6,9-10H2,1-2H3
InChIKeyMLRWOYNWPHHSEG-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 62714507) is N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine is CNC1CC2CCCC(C1)N2c1cccc(SC)c1.
What is the InChIKey of N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is MLRWOYNWPHHSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-17-12-9-13-5-3-6-14(10-12)18(13)15-7-4-8-16(11-15)19-2/h4,7-8,11-14,17H,3,5-6,9-10H2,1-2H3.
What are the key properties of N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 276.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62714507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).