N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine

C14H23N3S — CID 79974081

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H23N3S/c1-3-15-14(12-8-11(2)18-10-12)13-9-16-4-6-17(13)7-5-16/h8,10,13-15H,3-7,9H2,1-2H3
InChIKeyUIEZPURAOKJCKR-UHFFFAOYSA-N
MW265.43 g/mol
LogP1.71
Rot. Bonds4

About N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine

N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 79974081) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine
PubChem CID79974081
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H23N3S/c1-3-15-14(12-8-11(2)18-10-12)13-9-16-4-6-17(13)7-5-16/h8,10,13-15H,3-7,9H2,1-2H3
InChIKeyUIEZPURAOKJCKR-UHFFFAOYSA-N
XLogP1.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 79974832
N-[(3-chloro-4-methylphenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 107560540
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
N-[(5-methylthiophen-3-yl)-(3-tricyclo[3.2.1.02,4]octanyl)methyl]ethanamine
CID 114097372
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4-difluorophenyl)methyl]ethanamine
CID 79974432
N-[(5-methylthiophen-3-yl)-(oxolan-3-yl)methyl]ethanamine
CID 65330421
N-[(3-methyloxan-4-yl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 114241957
3-[1,4-diazabicyclo[2.2.2]octan-2-yl(ethylamino)methyl]pyridin-2-amine
CID 79974436
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
CID 79973669
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methyl]propan-1-amine
CID 79974780
N-ethyl-4-(5-methylthiophen-3-yl)pentan-2-amine
CID 65102175
N-[(5-methylthiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105155633

Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine (CID 79974081) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1csc(C)c1)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is UIEZPURAOKJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-3-15-14(12-8-11(2)18-10-12)13-9-16-4-6-17(13)7-5-16/h8,10,13-15H,3-7,9H2,1-2H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine has a molecular weight of 265.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(5-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 79974081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).