N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine

C17H26N2S — CID 62712731

IUPACN-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1ccc(SC)cc1
InChIInChI=1S/C17H26N2S/c1-3-18-13-11-15-5-4-6-16(12-13)19(15)14-7-9-17(20-2)10-8-14/h7-10,13,15-16,18H,3-6,11-12H2,1-2H3
InChIKeyIGZHIFFCSACIFC-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.91
Rot. Bonds4

About N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine

N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 62712731) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID62712731
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCNC1CC2CCCC(C1)N2c1ccc(SC)cc1
InChIInChI=1S/C17H26N2S/c1-3-18-13-11-15-5-4-6-16(12-13)19(15)14-7-9-17(20-2)10-8-14/h7-10,13,15-16,18H,3-6,11-12H2,1-2H3
InChIKeyIGZHIFFCSACIFC-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-chloro-4-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713793
9-(3,5-dichloro-4-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107579272
N-ethyl-8-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62739107
N-ethyl-9-(6-methoxy-3-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712529
9-(3-chloro-5-fluorophenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107370684
N-methyl-9-(4-propylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714345
8-(4-chloro-3-fluorophenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 55106769
3-[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]benzonitrile
CID 62712716
9-(3-bromo-5-methoxyphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 82859648
8-(3-chloro-4-methylphenyl)-N-ethyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739467
N-methyl-9-(3-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714507
N-ethyl-9-(3-fluoro-2-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713995

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 62712731) is N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine is CCNC1CC2CCCC(C1)N2c1ccc(SC)cc1.
What is the InChIKey of N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is IGZHIFFCSACIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-3-18-13-11-15-5-4-6-16(12-13)19(15)14-7-9-17(20-2)10-8-14/h7-10,13,15-16,18H,3-6,11-12H2,1-2H3.
What are the key properties of N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine?
N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 290.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-(4-methylsulfanylphenyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 62712731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).