N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C18H22N2S — CID 43722098

IUPACN-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(C(NC2CN3CCC2CC3)c2cccs2)cc1
InChIInChI=1S/C18H22N2S/c1-2-5-15(6-3-1)18(17-7-4-12-21-17)19-16-13-20-10-8-14(16)9-11-20/h1-7,12,14,16,18-19H,8-11,13H2
InChIKeyFKBVODCANHGHLD-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.52
Rot. Bonds4

About N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43722098) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43722098
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC NameN-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1ccc(C(NC2CN3CCC2CC3)c2cccs2)cc1
InChIInChI=1S/C18H22N2S/c1-2-5-15(6-3-1)18(17-7-4-12-21-17)19-16-13-20-10-8-14(16)9-11-20/h1-7,12,14,16,18-19H,8-11,13H2
InChIKeyFKBVODCANHGHLD-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(dithiophen-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43763538
1-methyl-N-[phenyl(thiophen-2-yl)methyl]piperidin-4-amine
CID 43224396
1-cyclopropyl-N-[phenyl(thiophen-2-yl)methyl]pyrrolidin-3-amine
CID 62981126
2,5-dimethyl-N-[phenyl(thiophen-2-yl)methyl]cyclohexan-1-amine
CID 64763028
N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195150
N-[phenyl(thiophen-2-yl)methyl]thian-3-amine
CID 62873455
3-methyl-N-[phenyl(thiophen-2-yl)methyl]cyclobutan-1-amine
CID 104859620
3-methyl-N-[phenyl(thiophen-2-yl)methyl]cyclohexan-1-amine
CID 43224426
2,2-dimethyl-N-[phenyl(thiophen-2-yl)methyl]cyclopentan-1-amine
CID 79859844
[phenyl(thiophen-2-yl)methyl]hydrazine
CID 53403118
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
thiophen-2-yl N-(1-azabicyclo[2.2.2]octan-3-yl)carbamate
CID 69351700

Frequently Asked Questions

What is the IUPAC name of N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43722098) is N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is c1ccc(C(NC2CN3CCC2CC3)c2cccs2)cc1.
What is the InChIKey of N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is FKBVODCANHGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-2-5-15(6-3-1)18(17-7-4-12-21-17)19-16-13-20-10-8-14(16)9-11-20/h1-7,12,14,16,18-19H,8-11,13H2.
What are the key properties of N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 298.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).