1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione

C14H18N2O2 — CID 103145261

IUPAC1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione
SMILESCc1cc(N2C(=O)CCCCC2=O)c(C)cc1N
InChIInChI=1S/C14H18N2O2/c1-9-8-12(10(2)7-11(9)15)16-13(17)5-3-4-6-14(16)18/h7-8H,3-6,15H2,1-2H3
InChIKeyYDDUKEQYUPNUOZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.32
Rot. Bonds1

About 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione

1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione (PubChem CID 103145261) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione
PubChem CID103145261
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione
SMILESCc1cc(N2C(=O)CCCCC2=O)c(C)cc1N
InChIInChI=1S/C14H18N2O2/c1-9-8-12(10(2)7-11(9)15)16-13(17)5-3-4-6-14(16)18/h7-8H,3-6,15H2,1-2H3
InChIKeyYDDUKEQYUPNUOZ-UHFFFAOYSA-N
XLogP2.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'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 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione?
The IUPAC name of 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione (CID 103145261) is 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione?
The canonical SMILES for 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione is Cc1cc(N2C(=O)CCCCC2=O)c(C)cc1N.
What is the InChIKey of 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione?
The InChIKey is YDDUKEQYUPNUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9-8-12(10(2)7-11(9)15)16-13(17)5-3-4-6-14(16)18/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione?
1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione is sourced from PubChem (CID 103145261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).