3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C14H16N2O3 — CID 102689204

IUPAC3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1ccc(CN2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C14H16N2O3/c15-7-9-1-3-10(4-2-9)8-16-13(17)11-5-6-12(19-11)14(16)18/h1-4,11-12H,5-8,15H2
InChIKeyMQHMHGPZGUCBOZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.56
Rot. Bonds3

About 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689204) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689204
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNCc1ccc(CN2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C14H16N2O3/c15-7-9-1-3-10(4-2-9)8-16-13(17)11-5-6-12(19-11)14(16)18/h1-4,11-12H,5-8,15H2
InChIKeyMQHMHGPZGUCBOZ-UHFFFAOYSA-N
XLogP0.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
CID 54980098
2-[[4-(2-aminoethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980075
3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689780
3-(3-amino-2,2-dimethylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689233
2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 60877631
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
3-prop-2-ynyl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690298
(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11874278
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
[4-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]phenyl]methanamine
CID 43105697
3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 65489723

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689204) is 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is NCc1ccc(CN2C(=O)C3CCC(O3)C2=O)cc1.
What is the InChIKey of 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MQHMHGPZGUCBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c15-7-9-1-3-10(4-2-9)8-16-13(17)11-5-6-12(19-11)14(16)18/h1-4,11-12H,5-8,15H2.
What are the key properties of 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 260.29 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)phenyl]methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).