4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione

C12H14N2O3 — CID 61311743

IUPAC4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione
SMILESCc1c(N)cccc1CN1C(=O)COCC1=O
InChIInChI=1S/C12H14N2O3/c1-8-9(3-2-4-10(8)13)5-14-11(15)6-17-7-12(14)16/h2-4H,5-7,13H2,1H3
InChIKeyBKMKGUATQYXGGY-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.46
Rot. Bonds2

About 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione

4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione (PubChem CID 61311743) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione
PubChem CID61311743
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione
SMILESCc1c(N)cccc1CN1C(=O)COCC1=O
InChIInChI=1S/C12H14N2O3/c1-8-9(3-2-4-10(8)13)5-14-11(15)6-17-7-12(14)16/h2-4H,5-7,13H2,1H3
InChIKeyBKMKGUATQYXGGY-UHFFFAOYSA-N
XLogP0.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione?
The IUPAC name of 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione (CID 61311743) is 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione?
The canonical SMILES for 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione is Cc1c(N)cccc1CN1C(=O)COCC1=O.
What is the InChIKey of 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione?
The InChIKey is BKMKGUATQYXGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-9(3-2-4-10(8)13)5-14-11(15)6-17-7-12(14)16/h2-4H,5-7,13H2,1H3.
What are the key properties of 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione?
4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione has a molecular weight of 234.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methylphenyl)methyl]morpholine-3,5-dione is sourced from PubChem (CID 61311743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).