3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one

C14H16N2O — CID 116600011

IUPAC3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O/c1-14(2,9-15)13(17)12-8-16-7-10-5-3-4-6-11(10)12/h3-8H,9,15H2,1-2H3
InChIKeyWHXWKJSPZVSNCS-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.40
Rot. Bonds3

About 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one

3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one (PubChem CID 116600011) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
PubChem CID116600011
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O/c1-14(2,9-15)13(17)12-8-16-7-10-5-3-4-6-11(10)12/h3-8H,9,15H2,1-2H3
InChIKeyWHXWKJSPZVSNCS-UHFFFAOYSA-N
XLogP2.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-1-isoquinolin-4-yl-2-methylpropan-1-one
CID 116566069
2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
CID 114038329
2-(tert-butylamino)-1-isoquinolin-4-ylethanone
CID 116588849
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
N-methyl-N-[2-(N-methylanilino)propan-2-yl]isoquinoline-4-carboxamide
CID 164989416
(E)-3-(dimethylamino)-1-isoquinolin-4-ylprop-2-en-1-one
CID 19431957
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
CID 63940934
[1-(aminomethyl)-4-methylcyclohexyl]-isoquinolin-4-ylmethanone
CID 116604076
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192
1-isoquinolin-4-yl-2-propoxyethanone
CID 63940540
[4-(aminomethyl)oxan-4-yl]-isoquinolin-4-ylmethanone
CID 116603074
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one (CID 116600011) is 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one is CC(C)(CN)C(=O)c1cncc2ccccc12.
What is the InChIKey of 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one?
The InChIKey is WHXWKJSPZVSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,9-15)13(17)12-8-16-7-10-5-3-4-6-11(10)12/h3-8H,9,15H2,1-2H3.
What are the key properties of 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one?
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one is sourced from PubChem (CID 116600011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).