1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine

C17H27N3 — CID 79974773

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
SMILESCCNC(Cc1ccccc1C)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-3-18-16(12-15-7-5-4-6-14(15)2)17-13-19-8-10-20(17)11-9-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyCYZZJXYHMCDGKP-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.52
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine (PubChem CID 79974773) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
PubChem CID79974773
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
SMILESCCNC(Cc1ccccc1C)C1CN2CCN1CC2
InChIInChI=1S/C17H27N3/c1-3-18-16(12-15-7-5-4-6-14(15)2)17-13-19-8-10-20(17)11-9-19/h4-7,16-18H,3,8-13H2,1-2H3
InChIKeyCYZZJXYHMCDGKP-UHFFFAOYSA-N
XLogP1.52
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine (CID 79974773) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine is CCNC(Cc1ccccc1C)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine?
The InChIKey is CYZZJXYHMCDGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-18-16(12-15-7-5-4-6-14(15)2)17-13-19-8-10-20(17)11-9-19/h4-7,16-18H,3,8-13H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine has a molecular weight of 273.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 79974773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).