1-(3-amino-4-methylphenyl)azepane-2,7-dione

C13H16N2O2 — CID 43446686

IUPAC1-(3-amino-4-methylphenyl)azepane-2,7-dione
SMILESCc1ccc(N2C(=O)CCCCC2=O)cc1N
InChIInChI=1S/C13H16N2O2/c1-9-6-7-10(8-11(9)14)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3
InChIKeyGABKEJBTGVFTIQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.01
Rot. Bonds1

About 1-(3-amino-4-methylphenyl)azepane-2,7-dione

1-(3-amino-4-methylphenyl)azepane-2,7-dione (PubChem CID 43446686) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)azepane-2,7-dione
PubChem CID43446686
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-amino-4-methylphenyl)azepane-2,7-dione
SMILESCc1ccc(N2C(=O)CCCCC2=O)cc1N
InChIInChI=1S/C13H16N2O2/c1-9-6-7-10(8-11(9)14)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3
InChIKeyGABKEJBTGVFTIQ-UHFFFAOYSA-N
XLogP2.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-4,4-dimethylpiperidine-2,6-dione
CID 62931387
1-(3-amino-4-methoxyphenyl)piperidine-2,6-dione
CID 61351313
1-(4-amino-2,5-dimethylphenyl)azepane-2,7-dione
CID 103145261
1-(3-amino-4-methylphenyl)-3,3-diethylpyrrolidine-2,5-dione
CID 43437304
3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689126
1-(3-amino-4-methylphenyl)piperazine-2,5-dione
CID 82512730
1-(5-amino-2-methylphenyl)piperidine-2,6-dione
CID 28930804
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(4-bromo-3,5-dimethylphenyl)piperidine-2,6-dione
CID 107575196
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)azepane-2,7-dione?
The IUPAC name of 1-(3-amino-4-methylphenyl)azepane-2,7-dione (CID 43446686) is 1-(3-amino-4-methylphenyl)azepane-2,7-dione.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)azepane-2,7-dione?
The canonical SMILES for 1-(3-amino-4-methylphenyl)azepane-2,7-dione is Cc1ccc(N2C(=O)CCCCC2=O)cc1N.
What is the InChIKey of 1-(3-amino-4-methylphenyl)azepane-2,7-dione?
The InChIKey is GABKEJBTGVFTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-6-7-10(8-11(9)14)15-12(16)4-2-3-5-13(15)17/h6-8H,2-5,14H2,1H3.
What are the key properties of 1-(3-amino-4-methylphenyl)azepane-2,7-dione?
1-(3-amino-4-methylphenyl)azepane-2,7-dione has a molecular weight of 232.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)azepane-2,7-dione is sourced from PubChem (CID 43446686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).