3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H14N2O3 — CID 61032116

IUPAC3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc(OCCN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C13H14N2O3/c14-8-1-3-9(4-2-8)18-6-5-15-12(16)10-7-11(10)13(15)17/h1-4,10-11H,5-7,14H2
InChIKeyCPJSFFCAAITZKN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.65
Rot. Bonds4

About 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 61032116) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID61032116
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNc1ccc(OCCN2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C13H14N2O3/c14-8-1-3-9(4-2-8)18-6-5-15-12(16)10-7-11(10)13(15)17/h1-4,10-11H,5-7,14H2
InChIKeyCPJSFFCAAITZKN-UHFFFAOYSA-N
XLogP0.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide
CID 64835106
(3aR,7aR)-2-[2-(4-fluorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124542832
(3aR,7aR)-2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126383749
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836089
1-[3-(4-aminophenoxy)propyl]-3-methylpyrrolidine-2,5-dione
CID 61238081
1-[2-(4-aminophenoxy)ethyl]-4-ethylpiperazine-2,3-dione
CID 43365786
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834885
3-[2-(4-aminophenoxy)ethyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 94755507
3-[2-(4-aminophenoxy)ethyl]-1,3-oxazolidin-2-one
CID 43365795
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180667
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 61032116) is 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Nc1ccc(OCCN2C(=O)C3CC3C2=O)cc1.
What is the InChIKey of 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CPJSFFCAAITZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-1-3-9(4-2-8)18-6-5-15-12(16)10-7-11(10)13(15)17/h1-4,10-11H,5-7,14H2.
What are the key properties of 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 246.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 61032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).