2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline

C17H15BrN2 — CID 107037459

IUPAC2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3cnccc3c2)c(Br)c1
InChIInChI=1S/C17H15BrN2/c1-12-2-5-17(16(18)8-12)20-10-13-3-4-15-11-19-7-6-14(15)9-13/h2-9,11,20H,10H2,1H3
InChIKeyCYCIAAMUUBFEIZ-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.92
Rot. Bonds3

About 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline

2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline (PubChem CID 107037459) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
PubChem CID107037459
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3cnccc3c2)c(Br)c1
InChIInChI=1S/C17H15BrN2/c1-12-2-5-17(16(18)8-12)20-10-13-3-4-15-11-19-7-6-14(15)9-13/h2-9,11,20H,10H2,1H3
InChIKeyCYCIAAMUUBFEIZ-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

N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
N-benzyl-2-bromo-4-methylaniline
CID 11242845
ethane;6-methylisoquinoline
CID 145106291
N-(isoquinolin-6-ylmethyl)-2-methoxypyridin-3-amine
CID 107037935
3-N-(2-bromo-4-methylphenyl)-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952596
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline?
The IUPAC name of 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline (CID 107037459) is 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline.
What is the SMILES notation for 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline?
The canonical SMILES for 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline is Cc1ccc(NCc2ccc3cnccc3c2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline?
The InChIKey is CYCIAAMUUBFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c1-12-2-5-17(16(18)8-12)20-10-13-3-4-15-11-19-7-6-14(15)9-13/h2-9,11,20H,10H2,1H3.
What are the key properties of 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline?
2-bromo-N-(isoquinolin-6-ylmethyl)-4-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 2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline is sourced from PubChem (CID 107037459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).