2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C13H17BrN2O — CID 110457417

IUPAC2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC1Cc2c(Br)cccc2CN1C(C)C(N)=O
InChIInChI=1S/C13H17BrN2O/c1-8-6-11-10(4-3-5-12(11)14)7-16(8)9(2)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17)
InChIKeyMAEHLBQQHORORP-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.07
Rot. Bonds2

About 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 110457417) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID110457417
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC1Cc2c(Br)cccc2CN1C(C)C(N)=O
InChIInChI=1S/C13H17BrN2O/c1-8-6-11-10(4-3-5-12(11)14)7-16(8)9(2)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17)
InChIKeyMAEHLBQQHORORP-UHFFFAOYSA-N
XLogP2.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide 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-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 110457417) is 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is CC1Cc2c(Br)cccc2CN1C(C)C(N)=O.
What is the InChIKey of 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is MAEHLBQQHORORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-6-11-10(4-3-5-12(11)14)7-16(8)9(2)13(15)17/h3-5,8-9H,6-7H2,1-2H3,(H2,15,17).
What are the key properties of 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 297.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 110457417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).