3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

C13H16N2O2 — CID 84795407

IUPAC3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESNCc1ccccc1CN1CC2CC(O2)C1=O
InChIInChI=1S/C13H16N2O2/c14-6-9-3-1-2-4-10(9)7-15-8-11-5-12(17-11)13(15)16/h1-4,11-12H,5-8,14H2
InChIKeyQVOGTDCRYQRKES-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.64
Rot. Bonds3

About 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one

3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 84795407) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID84795407
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
SMILESNCc1ccccc1CN1CC2CC(O2)C1=O
InChIInChI=1S/C13H16N2O2/c14-6-9-3-1-2-4-10(9)7-15-8-11-5-12(17-11)13(15)16/h1-4,11-12H,5-8,14H2
InChIKeyQVOGTDCRYQRKES-UHFFFAOYSA-N
XLogP0.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one (CID 84795407) is 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is NCc1ccccc1CN1CC2CC(O2)C1=O.
What is the InChIKey of 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is QVOGTDCRYQRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-6-9-3-1-2-4-10(9)7-15-8-11-5-12(17-11)13(15)16/h1-4,11-12H,5-8,14H2.
What are the key properties of 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one?
3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 232.28 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 84795407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).