3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one

C13H16N2O — CID 84681805

IUPAC3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESNc1ccccc1CCN1CC2CC2C1=O
InChIInChI=1S/C13H16N2O/c14-12-4-2-1-3-9(12)5-6-15-8-10-7-11(10)13(15)16/h1-4,10-11H,5-8,14H2
InChIKeyPHGXWQWVZAHCTQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.29
Rot. Bonds3

About 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one

3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 84681805) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID84681805
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESNc1ccccc1CCN1CC2CC2C1=O
InChIInChI=1S/C13H16N2O/c14-12-4-2-1-3-9(12)5-6-15-8-10-7-11(10)13(15)16/h1-4,10-11H,5-8,14H2
InChIKeyPHGXWQWVZAHCTQ-UHFFFAOYSA-N
XLogP1.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 84681805) is 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one is Nc1ccccc1CCN1CC2CC2C1=O.
What is the InChIKey of 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is PHGXWQWVZAHCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-12-4-2-1-3-9(12)5-6-15-8-10-7-11(10)13(15)16/h1-4,10-11H,5-8,14H2.
What are the key properties of 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one?
3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 84681805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).