5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline

C17H15BrN2 — CID 115884055

IUPAC5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1cncc2ccccc12
InChIInChI=1S/C17H15BrN2/c1-12-6-7-15(18)8-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyUZCOIXFHCNFRDW-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.92
Rot. Bonds3

About 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline

5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline (PubChem CID 115884055) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
PubChem CID115884055
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline
SMILESCc1ccc(Br)cc1NCc1cncc2ccccc12
InChIInChI=1S/C17H15BrN2/c1-12-6-7-15(18)8-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3
InChIKeyUZCOIXFHCNFRDW-UHFFFAOYSA-N
XLogP4.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
3-iodo-N-(isoquinolin-4-ylmethyl)-4-methylaniline
CID 115748309
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
3-bromo-4-(isoquinolin-4-ylmethylamino)benzonitrile
CID 104503865
5-bromo-2-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]aniline
CID 60780882
N-(isoquinolin-4-ylmethyl)quinolin-4-amine
CID 174877636
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79579238
2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The IUPAC name of 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline (CID 115884055) is 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline.
What is the SMILES notation for 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The canonical SMILES for 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline is Cc1ccc(Br)cc1NCc1cncc2ccccc12.
What is the InChIKey of 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
The InChIKey is UZCOIXFHCNFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c1-12-6-7-15(18)8-17(12)20-11-14-10-19-9-13-4-2-3-5-16(13)14/h2-10,20H,11H2,1H3.
What are the key properties of 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline?
5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline has a molecular weight of 327.23 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(isoquinolin-4-ylmethyl)-2-methylaniline is sourced from PubChem (CID 115884055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).