3-(3-methylbutylamino)-2H-isoquinolin-1-one

C14H18N2O — CID 54939442

IUPAC3-(3-methylbutylamino)-2H-isoquinolin-1-one
SMILESCC(C)CCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2O/c1-10(2)7-8-15-13-9-11-5-3-4-6-12(11)14(17)16-13/h3-6,9-10H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyFQAONVNBEHNMTG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.99
Rot. Bonds4

About 3-(3-methylbutylamino)-2H-isoquinolin-1-one

3-(3-methylbutylamino)-2H-isoquinolin-1-one (PubChem CID 54939442) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(3-methylbutylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-methylbutylamino)-2H-isoquinolin-1-one
PubChem CID54939442
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(3-methylbutylamino)-2H-isoquinolin-1-one
SMILESCC(C)CCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2O/c1-10(2)7-8-15-13-9-11-5-3-4-6-12(11)14(17)16-13/h3-6,9-10H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyFQAONVNBEHNMTG-UHFFFAOYSA-N
XLogP2.99
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-methylbutylamino)-2H-isoquinolin-1-one (CID 54939442) is 3-(3-methylbutylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-methylbutylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-methylbutylamino)-2H-isoquinolin-1-one is CC(C)CCNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(3-methylbutylamino)-2H-isoquinolin-1-one?
The InChIKey is FQAONVNBEHNMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)7-8-15-13-9-11-5-3-4-6-12(11)14(17)16-13/h3-6,9-10H,7-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 3-(3-methylbutylamino)-2H-isoquinolin-1-one?
3-(3-methylbutylamino)-2H-isoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 54939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).