2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione

C16H14N2O4 — CID 143767829

IUPAC2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESNCc1cccc(CN2C(=O)c3ccc(O)c(O)c3C2=O)c1
InChIInChI=1S/C16H14N2O4/c17-7-9-2-1-3-10(6-9)8-18-15(21)11-4-5-12(19)14(20)13(11)16(18)22/h1-6,19-20H,7-8,17H2
InChIKeyXLIUKBSZGDKAHT-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.35
Rot. Bonds3

About 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione

2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione (PubChem CID 143767829) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione
PubChem CID143767829
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione
SMILESNCc1cccc(CN2C(=O)c3ccc(O)c(O)c3C2=O)c1
InChIInChI=1S/C16H14N2O4/c17-7-9-2-1-3-10(6-9)8-18-15(21)11-4-5-12(19)14(20)13(11)16(18)22/h1-6,19-20H,7-8,17H2
InChIKeyXLIUKBSZGDKAHT-UHFFFAOYSA-N
XLogP1.35
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione (CID 143767829) is 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione is NCc1cccc(CN2C(=O)c3ccc(O)c(O)c3C2=O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione?
The InChIKey is XLIUKBSZGDKAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c17-7-9-2-1-3-10(6-9)8-18-15(21)11-4-5-12(19)14(20)13(11)16(18)22/h1-6,19-20H,7-8,17H2.
What are the key properties of 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione?
2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione has a molecular weight of 298.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methyl]-4,5-dihydroxyisoindole-1,3-dione is sourced from PubChem (CID 143767829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).