2-(tert-butylamino)-1-isoquinolin-4-ylethanone

C15H18N2O — CID 116588849

IUPAC2-(tert-butylamino)-1-isoquinolin-4-ylethanone
SMILESCC(C)(C)NCC(=O)c1cncc2ccccc12
InChIInChI=1S/C15H18N2O/c1-15(2,3)17-10-14(18)13-9-16-8-11-6-4-5-7-12(11)13/h4-9,17H,10H2,1-3H3
InChIKeyVYGUXPGNNIZIST-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.81
Rot. Bonds3

About 2-(tert-butylamino)-1-isoquinolin-4-ylethanone

2-(tert-butylamino)-1-isoquinolin-4-ylethanone (PubChem CID 116588849) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-isoquinolin-4-ylethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-isoquinolin-4-ylethanone
PubChem CID116588849
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-(tert-butylamino)-1-isoquinolin-4-ylethanone
SMILESCC(C)(C)NCC(=O)c1cncc2ccccc12
InChIInChI=1S/C15H18N2O/c1-15(2,3)17-10-14(18)13-9-16-8-11-6-4-5-7-12(11)13/h4-9,17H,10H2,1-3H3
InChIKeyVYGUXPGNNIZIST-UHFFFAOYSA-N
XLogP2.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.81
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
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
CID 116596552
3-amino-1-isoquinolin-4-yl-2,2-dimethylpropan-1-one
CID 116600011
1-isoquinolin-4-yl-2-(4-methylphenyl)ethanone
CID 63940934
1-isoquinolin-4-yl-2-propoxyethanone
CID 63940540
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
4-isoquinolin-4-yl-2-methyl-4-oxobutanenitrile
CID 104504563
1-isoquinolin-4-yl-2-(2-methoxyphenyl)ethanone
CID 63939387
3-[ethyl(isoquinoline-4-carbonyl)amino]propanoic acid
CID 120516852
4-(tert-butylamino)-2-isoquinolin-4-ylbutan-2-ol
CID 66001660
2,2,3,3,3-pentafluoro-1-isoquinolin-4-ylpropan-1-one
CID 114038329
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-isoquinolin-4-ylethanone?
The IUPAC name of 2-(tert-butylamino)-1-isoquinolin-4-ylethanone (CID 116588849) is 2-(tert-butylamino)-1-isoquinolin-4-ylethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-isoquinolin-4-ylethanone?
The canonical SMILES for 2-(tert-butylamino)-1-isoquinolin-4-ylethanone is CC(C)(C)NCC(=O)c1cncc2ccccc12.
What is the InChIKey of 2-(tert-butylamino)-1-isoquinolin-4-ylethanone?
The InChIKey is VYGUXPGNNIZIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-15(2,3)17-10-14(18)13-9-16-8-11-6-4-5-7-12(11)13/h4-9,17H,10H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-isoquinolin-4-ylethanone?
2-(tert-butylamino)-1-isoquinolin-4-ylethanone has a molecular weight of 242.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-isoquinolin-4-ylethanone is sourced from PubChem (CID 116588849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).