2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol

C16H12Cl2N2O — CID 107679519

IUPAC2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
SMILESOc1c(Cl)cc(NCc2ccc3cnccc3c2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-14-6-13(7-15(18)16(14)21)20-8-10-1-2-12-9-19-4-3-11(12)5-10/h1-7,9,20-21H,8H2
InChIKeyJCYAFVNRYMYZDQ-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.86
Rot. Bonds3

About 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol

2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol (PubChem CID 107679519) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol.

Molecular Properties

Compound Name2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
PubChem CID107679519
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
SMILESOc1c(Cl)cc(NCc2ccc3cnccc3c2)cc1Cl
InChIInChI=1S/C16H12Cl2N2O/c17-14-6-13(7-15(18)16(14)21)20-8-10-1-2-12-9-19-4-3-11(12)5-10/h1-7,9,20-21H,8H2
InChIKeyJCYAFVNRYMYZDQ-UHFFFAOYSA-N
XLogP4.86
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037484
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
5-N-(isoquinolin-6-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 107037893
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855
N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107037607
2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
4-[(3-bromo-4-hydroxyphenyl)methylamino]-2,6-dichlorophenol
CID 107678911
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol?
The IUPAC name of 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol (CID 107679519) is 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol.
What is the SMILES notation for 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol?
The canonical SMILES for 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol is Oc1c(Cl)cc(NCc2ccc3cnccc3c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol?
The InChIKey is JCYAFVNRYMYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-14-6-13(7-15(18)16(14)21)20-8-10-1-2-12-9-19-4-3-11(12)5-10/h1-7,9,20-21H,8H2.
What are the key properties of 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol?
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol has a molecular weight of 319.19 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol is sourced from PubChem (CID 107679519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).