N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine

C12H25N3O — CID 115895116

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine
SMILESCCOCC(C)NCC1CN2CCN1CC2
InChIInChI=1S/C12H25N3O/c1-3-16-10-11(2)13-8-12-9-14-4-6-15(12)7-5-14/h11-13H,3-10H2,1-2H3
InChIKeyVBORLSDCFLWZRL-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.00
Rot. Bonds6

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine (PubChem CID 115895116) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine
PubChem CID115895116
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine
SMILESCCOCC(C)NCC1CN2CCN1CC2
InChIInChI=1S/C12H25N3O/c1-3-16-10-11(2)13-8-12-9-14-4-6-15(12)7-5-14/h11-13H,3-10H2,1-2H3
InChIKeyVBORLSDCFLWZRL-UHFFFAOYSA-N
XLogP0.00
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine (CID 115895116) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine is CCOCC(C)NCC1CN2CCN1CC2.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine?
The InChIKey is VBORLSDCFLWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-16-10-11(2)13-8-12-9-14-4-6-15(12)7-5-14/h11-13H,3-10H2,1-2H3.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethoxypropan-2-amine has a molecular weight of 227.35 g/mol, XLogP of 0.00, 6 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-ylmethyl)-1-ethoxypropan-2-amine is sourced from PubChem (CID 115895116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).