4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline

C17H15BrN2O — CID 107038810

IUPAC4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCc2ccc3cnccc3c2)ccc1Br
InChIInChI=1S/C17H15BrN2O/c1-21-17-9-15(4-5-16(17)18)20-10-12-2-3-14-11-19-7-6-13(14)8-12/h2-9,11,20H,10H2,1H3
InChIKeyGRLWHXBUQDMLGL-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.62
Rot. Bonds4

About 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline

4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline (PubChem CID 107038810) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
PubChem CID107038810
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCc2ccc3cnccc3c2)ccc1Br
InChIInChI=1S/C17H15BrN2O/c1-21-17-9-15(4-5-16(17)18)20-10-12-2-3-14-11-19-7-6-13(14)8-12/h2-9,11,20H,10H2,1H3
InChIKeyGRLWHXBUQDMLGL-UHFFFAOYSA-N
XLogP4.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855
5-N-(isoquinolin-6-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 107037893
4-bromo-3-methoxy-N-(2-pyridin-4-ylethyl)aniline
CID 82868263
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
CID 107037459
2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82859870
4-bromo-3-methoxy-N-(2-pyridin-3-ylethyl)aniline
CID 82868442
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 71982518

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The IUPAC name of 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline (CID 107038810) is 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline is COc1cc(NCc2ccc3cnccc3c2)ccc1Br.
What is the InChIKey of 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
The InChIKey is GRLWHXBUQDMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-21-17-9-15(4-5-16(17)18)20-10-12-2-3-14-11-19-7-6-13(14)8-12/h2-9,11,20H,10H2,1H3.
What are the key properties of 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline?
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline has a molecular weight of 343.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 107038810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).