2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one

C13H17NO — CID 20772326

IUPAC2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1CCc2ccccc2C1=O
InChIInChI=1S/C13H17NO/c1-10(2)9-14-8-7-11-5-3-4-6-12(11)13(14)15/h3-6,10H,7-9H2,1-2H3
InChIKeyAQFVCWRWGZAVQO-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.34
Rot. Bonds2

About 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one

2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 20772326) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
PubChem CID20772326
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)CN1CCc2ccccc2C1=O
InChIInChI=1S/C13H17NO/c1-10(2)9-14-8-7-11-5-3-4-6-12(11)13(14)15/h3-6,10H,7-9H2,1-2H3
InChIKeyAQFVCWRWGZAVQO-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one (CID 20772326) is 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one is CC(C)CN1CCc2ccccc2C1=O.
What is the InChIKey of 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is AQFVCWRWGZAVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)9-14-8-7-11-5-3-4-6-12(11)13(14)15/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one?
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 20772326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).