1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione

C14H18N2O2 — CID 43519640

IUPAC1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
SMILESNc1ccc(CCN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H18N2O2/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9-10,15H2
InChIKeyXKYABVDJDDJRLN-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.74
Rot. Bonds3

About 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione

1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione (PubChem CID 43519640) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
PubChem CID43519640
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
SMILESNc1ccc(CCN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H18N2O2/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9-10,15H2
InChIKeyXKYABVDJDDJRLN-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-aminophenyl)ethyl]pyrrolidin-2-one
CID 10584340
1-(2-pyridin-4-ylethyl)piperidine-2,6-dione
CID 86299954
1-[2-(4-aminophenyl)ethyl]-6-fluoro-3,4-dihydroquinolin-2-one
CID 43519642
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
1-[2-(1H-pyrrol-3-yl)ethyl]piperidine-2,6-dione
CID 118889138
2-[2-(4-aminophenyl)ethyl]-4H-pyrazol-3-one
CID 141069345
N-(4-aminophenyl)-3-(2,6-dioxopiperidin-1-yl)propanamide
CID 43447501
3-[2-(4-aminophenyl)ethyl]-1,3-oxazolidin-2-one
CID 10703476
1-(3-aminopropyl)azepane-2,7-dione
CID 43447536
1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
CID 43447525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione (CID 43519640) is 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione is Nc1ccc(CCN2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione?
The InChIKey is XKYABVDJDDJRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-12-7-5-11(6-8-12)9-10-16-13(17)3-1-2-4-14(16)18/h5-8H,1-4,9-10,15H2.
What are the key properties of 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione?
1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione has a molecular weight of 246.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione is sourced from PubChem (CID 43519640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).