4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione

C14H14N2O3 — CID 107578138

IUPAC4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)COCC2=O)c1
InChIInChI=1S/C14H14N2O3/c1-10-5-11(3-2-4-15)7-12(6-10)16-13(17)8-19-9-14(16)18/h5-7H,4,8-9,15H2,1H3
InChIKeyRWSDTQDIZDIZRP-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.20
Rot. Bonds1

About 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione

4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione (PubChem CID 107578138) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
PubChem CID107578138
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)COCC2=O)c1
InChIInChI=1S/C14H14N2O3/c1-10-5-11(3-2-4-15)7-12(6-10)16-13(17)8-19-9-14(16)18/h5-7H,4,8-9,15H2,1H3
InChIKeyRWSDTQDIZDIZRP-UHFFFAOYSA-N
XLogP0.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578114
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 107578132
2-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130744616
4-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
CID 61329184
1-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578046
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578080
3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107578053
4-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]morpholine-3,5-dione
CID 61329379
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
CID 61327819
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]oxane-4-carboxamide
CID 107578525
3-(2,6-dimethyl-4-pyridinyl)prop-2-yn-1-amine
CID 130507657
1-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62964153

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione?
The IUPAC name of 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione (CID 107578138) is 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione?
The canonical SMILES for 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione is Cc1cc(C#CCN)cc(N2C(=O)COCC2=O)c1.
What is the InChIKey of 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione?
The InChIKey is RWSDTQDIZDIZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-5-11(3-2-4-15)7-12(6-10)16-13(17)8-19-9-14(16)18/h5-7H,4,8-9,15H2,1H3.
What are the key properties of 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione?
4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione has a molecular weight of 258.28 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione is sourced from PubChem (CID 107578138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).