1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine

C15H33N5 — CID 68635070

IUPAC1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine
SMILESC1CN2CCN1CC2.CN(C)CCN1CCN(C)CC1
InChIInChI=1S/C9H21N3.C6H12N2/c1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-8-5-3-7(1)4-6-8/h4-9H2,1-3H3;1-6H2
InChIKeyGBSBTKSYUJKVMM-UHFFFAOYSA-N
MW283.46 g/mol
LogP-0.59
Rot. Bonds3

About 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine

1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 68635070) has the molecular formula C15H33N5 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID68635070
Molecular FormulaC15H33N5
Molecular Weight283.46 g/mol
Exact Mass283.27
IUPAC Name1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine
SMILESC1CN2CCN1CC2.CN(C)CCN1CCN(C)CC1
InChIInChI=1S/C9H21N3.C6H12N2/c1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-8-5-3-7(1)4-6-8/h4-9H2,1-3H3;1-6H2
InChIKeyGBSBTKSYUJKVMM-UHFFFAOYSA-N
XLogP-0.59
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine (CID 68635070) is 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine is C1CN2CCN1CC2.CN(C)CCN1CCN(C)CC1.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is GBSBTKSYUJKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.C6H12N2/c1-10(2)4-7-12-8-5-11(3)6-9-12;1-2-8-5-3-7(1)4-6-8/h4-9H2,1-3H3;1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine?
1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 283.46 g/mol, XLogP of -0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 68635070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).