3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one

C18H16N2O — CID 103133503

IUPAC3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
SMILESNc1cccc(CCC(=O)c2cccc3ccncc23)c1
InChIInChI=1S/C18H16N2O/c19-15-5-1-3-13(11-15)7-8-18(21)16-6-2-4-14-9-10-20-12-17(14)16/h1-6,9-12H,7-8,19H2
InChIKeyFGNJVYJPZDRMBS-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.63
Rot. Bonds4

About 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one

3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one (PubChem CID 103133503) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
PubChem CID103133503
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
SMILESNc1cccc(CCC(=O)c2cccc3ccncc23)c1
InChIInChI=1S/C18H16N2O/c19-15-5-1-3-13(11-15)7-8-18(21)16-6-2-4-14-9-10-20-12-17(14)16/h1-6,9-12H,7-8,19H2
InChIKeyFGNJVYJPZDRMBS-UHFFFAOYSA-N
XLogP3.63
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
3-(3-aminophenyl)-1-(2-amino-3-pyridinyl)propan-1-one
CID 116603498
3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one
CID 116603355
3-(3-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116603454
4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
3-(diethylamino)-1-isoquinolin-8-ylpropan-1-one
CID 103143337
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
isoquinoline-8-carboxylate
CID 86306452
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
3-(3-aminophenyl)-1-(2-propan-2-yloxyphenyl)propan-1-one
CID 116603294

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one (CID 103133503) is 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one is Nc1cccc(CCC(=O)c2cccc3ccncc23)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one?
The InChIKey is FGNJVYJPZDRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-15-5-1-3-13(11-15)7-8-18(21)16-6-2-4-14-9-10-20-12-17(14)16/h1-6,9-12H,7-8,19H2.
What are the key properties of 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one?
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one has a molecular weight of 276.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one is sourced from PubChem (CID 103133503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).