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

C13H21N3S — CID 79974832

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3S/c1-10-7-11(9-17-10)13(14-2)12-8-15-3-5-16(12)6-4-15/h7,9,12-14H,3-6,8H2,1-2H3
InChIKeyQXCNQBIIGKBPBU-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.32
Rot. Bonds3

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

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (PubChem CID 79974832) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
PubChem CID79974832
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
SMILESCNC(c1csc(C)c1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3S/c1-10-7-11(9-17-10)13(14-2)12-8-15-3-5-16(12)6-4-15/h7,9,12-14H,3-6,8H2,1-2H3
InChIKeyQXCNQBIIGKBPBU-UHFFFAOYSA-N
XLogP1.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine (CID 79974832) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine is CNC(c1csc(C)c1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
The InChIKey is QXCNQBIIGKBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-10-7-11(9-17-10)13(14-2)12-8-15-3-5-16(12)6-4-15/h7,9,12-14H,3-6,8H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine has a molecular weight of 251.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 79974832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).