N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine

C12H23N3O — CID 115895111

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine
SMILESC1COCC(NCC2CN3CCN2CC3)C1
InChIInChI=1S/C12H23N3O/c1-2-11(10-16-7-1)13-8-12-9-14-3-5-15(12)6-4-14/h11-13H,1-10H2
InChIKeyKHYKFUVLCMRMBF-UHFFFAOYSA-N
MW225.34 g/mol
LogP-0.25
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine (PubChem CID 115895111) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine
PubChem CID115895111
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine
SMILESC1COCC(NCC2CN3CCN2CC3)C1
InChIInChI=1S/C12H23N3O/c1-2-11(10-16-7-1)13-8-12-9-14-3-5-15(12)6-4-14/h11-13H,1-10H2
InChIKeyKHYKFUVLCMRMBF-UHFFFAOYSA-N
XLogP-0.25
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 5-0.25
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)oxan-3-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine (CID 115895111) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine is C1COCC(NCC2CN3CCN2CC3)C1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine?
The InChIKey is KHYKFUVLCMRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-2-11(10-16-7-1)13-8-12-9-14-3-5-15(12)6-4-14/h11-13H,1-10H2.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)oxan-3-amine has a molecular weight of 225.34 g/mol, XLogP of -0.25, 3 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)oxan-3-amine is sourced from PubChem (CID 115895111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).