2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one

C12H14N2O — CID 84776844

IUPAC2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESNc1cccc(N2C(=O)C3CCC2C3)c1
InChIInChI=1S/C12H14N2O/c13-9-2-1-3-10(7-9)14-11-5-4-8(6-11)12(14)15/h1-3,7-8,11H,4-6,13H2
InChIKeyIDKIWSBEWGLWBL-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.78
Rot. Bonds1

About 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one

2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 84776844) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID84776844
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one
SMILESNc1cccc(N2C(=O)C3CCC2C3)c1
InChIInChI=1S/C12H14N2O/c13-9-2-1-3-10(7-9)14-11-5-4-8(6-11)12(14)15/h1-3,7-8,11H,4-6,13H2
InChIKeyIDKIWSBEWGLWBL-UHFFFAOYSA-N
XLogP1.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-(3-aminophenyl)-5-(trifluoromethyl)pyrrolidin-2-one
CID 129379960
3-(3-aminophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84777806
(4R)-3-(3-aminophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 67217943
(15R,19S)-17-(3-aminophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1102499
(3aS,6aR)-3-(3-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 99977377
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 84793792
3-[4-(1,3-thiazol-2-yl)piperidin-1-yl]aniline
CID 170777895
3-(3-aminophenyl)-6-methyl-1,3-oxazinan-2-one
CID 105458794
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
1-(3-aminophenyl)pyrrolidin-3-one
CID 115014711

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one (CID 84776844) is 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one is Nc1cccc(N2C(=O)C3CCC2C3)c1.
What is the InChIKey of 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is IDKIWSBEWGLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-9-2-1-3-10(7-9)14-11-5-4-8(6-11)12(14)15/h1-3,7-8,11H,4-6,13H2.
What are the key properties of 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one?
2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 202.26 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84776844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).