3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H16N2O2 — CID 106913259

IUPAC3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCNCc1ccc(N2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-15-8-9-3-5-10(6-4-9)16-13(17)11-7-12(11)14(16)18/h3-6,11-12,15H,2,7-8H2,1H3
InChIKeyVQPOPHSIZGTWSC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.31
Rot. Bonds4

About 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 106913259) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID106913259
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCNCc1ccc(N2C(=O)C3CC3C2=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-15-8-9-3-5-10(6-4-9)16-13(17)11-7-12(11)14(16)18/h3-6,11-12,15H,2,7-8H2,1H3
InChIKeyVQPOPHSIZGTWSC-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
3-(4-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60885794
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670405
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
6-methyl-2-[4-(methylamino)phenyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58599960
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
2-(4-aminophenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512190
N-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methyl]ethanamine
CID 93007627
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 106913259) is 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCNCc1ccc(N2C(=O)C3CC3C2=O)cc1.
What is the InChIKey of 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VQPOPHSIZGTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-15-8-9-3-5-10(6-4-9)16-13(17)11-7-12(11)14(16)18/h3-6,11-12,15H,2,7-8H2,1H3.
What are the key properties of 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 244.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 106913259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).