1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine

C17H14BrFN2 — CID 107952904

IUPAC1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCNC(c1cccc(Br)c1F)c1cccc2cnccc12
InChIInChI=1S/C17H14BrFN2/c1-20-17(14-6-3-7-15(18)16(14)19)13-5-2-4-11-10-21-9-8-12(11)13/h2-10,17,20H,1H3
InChIKeyLMHVCKQBIIBXEG-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.45
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine

1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine (PubChem CID 107952904) has the molecular formula C17H14BrFN2 and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
PubChem CID107952904
Molecular FormulaC17H14BrFN2
Molecular Weight345.22 g/mol
Exact Mass344.03
IUPAC Name1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
SMILESCNC(c1cccc(Br)c1F)c1cccc2cnccc12
InChIInChI=1S/C17H14BrFN2/c1-20-17(14-6-3-7-15(18)16(14)19)13-5-2-4-11-10-21-9-8-12(11)13/h2-10,17,20H,1H3
InChIKeyLMHVCKQBIIBXEG-UHFFFAOYSA-N
XLogP4.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 114894681
[(3-bromo-2-fluorophenyl)-isoquinolin-8-ylmethyl]hydrazine
CID 107954360
1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856144
1-(3-bromo-2-fluorophenyl)-N-methyl-1-quinolin-4-ylmethanamine
CID 106648191
1-(3-bromo-2-chlorophenyl)-1-isoquinolin-8-yl-N-methylmethanamine
CID 103137538
1-(3,6-dimethylpyridazin-4-yl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 105143499
1-(2,5-dichlorothiophen-3-yl)-1-isoquinolin-5-yl-N-methylmethanamine
CID 107968230
1-isoquinolin-5-yl-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 115853114
1-isoquinolin-5-yl-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 115530639
[(3-bromo-2-chlorophenyl)-isoquinolin-5-ylmethyl]hydrazine
CID 105303094
1-isoquinolin-5-yl-N-methyl-1-(3-methylimidazol-4-yl)methanamine
CID 82901693
1-(3-bromo-2-fluorophenyl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 106646006

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine (CID 107952904) is 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine is CNC(c1cccc(Br)c1F)c1cccc2cnccc12.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
The InChIKey is LMHVCKQBIIBXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2/c1-20-17(14-6-3-7-15(18)16(14)19)13-5-2-4-11-10-21-9-8-12(11)13/h2-10,17,20H,1H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine?
1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine has a molecular weight of 345.22 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-1-isoquinolin-5-yl-N-methylmethanamine is sourced from PubChem (CID 107952904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).