4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one

C14H16N2O — CID 116596552

IUPAC4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6-7,15H2,1H3
InChIKeyARXQNSKCAGJVFS-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.40
Rot. Bonds4

About 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one

4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one (PubChem CID 116596552) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
PubChem CID116596552
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one
SMILESCC(CN)CC(=O)c1cncc2ccccc12
InChIInChI=1S/C14H16N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6-7,15H2,1H3
InChIKeyARXQNSKCAGJVFS-UHFFFAOYSA-N
XLogP2.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one (CID 116596552) is 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one is CC(CN)CC(=O)c1cncc2ccccc12.
What is the InChIKey of 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one?
The InChIKey is ARXQNSKCAGJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(7-15)6-14(17)13-9-16-8-11-4-2-3-5-12(11)13/h2-5,8-10H,6-7,15H2,1H3.
What are the key properties of 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one?
4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one has a molecular weight of 228.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-isoquinolin-4-yl-3-methylbutan-1-one is sourced from PubChem (CID 116596552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).