5-isoquinolin-5-yl-2-methoxyaniline

C16H14N2O — CID 62812119

IUPAC5-isoquinolin-5-yl-2-methoxyaniline
SMILESCOc1ccc(-c2cccc3cnccc23)cc1N
InChIInChI=1S/C16H14N2O/c1-19-16-6-5-11(9-15(16)17)13-4-2-3-12-10-18-8-7-14(12)13/h2-10H,17H2,1H3
InChIKeyZKXHICMPZDRXBG-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.49
Rot. Bonds2

About 5-isoquinolin-5-yl-2-methoxyaniline

5-isoquinolin-5-yl-2-methoxyaniline (PubChem CID 62812119) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-isoquinolin-5-yl-2-methoxyaniline.

Molecular Properties

Compound Name5-isoquinolin-5-yl-2-methoxyaniline
PubChem CID62812119
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name5-isoquinolin-5-yl-2-methoxyaniline
SMILESCOc1ccc(-c2cccc3cnccc23)cc1N
InChIInChI=1S/C16H14N2O/c1-19-16-6-5-11(9-15(16)17)13-4-2-3-12-10-18-8-7-14(12)13/h2-10H,17H2,1H3
InChIKeyZKXHICMPZDRXBG-UHFFFAOYSA-N
XLogP3.49
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-5-yl-2-methoxyaniline?
The IUPAC name of 5-isoquinolin-5-yl-2-methoxyaniline (CID 62812119) is 5-isoquinolin-5-yl-2-methoxyaniline.
What is the SMILES notation for 5-isoquinolin-5-yl-2-methoxyaniline?
The canonical SMILES for 5-isoquinolin-5-yl-2-methoxyaniline is COc1ccc(-c2cccc3cnccc23)cc1N.
What is the InChIKey of 5-isoquinolin-5-yl-2-methoxyaniline?
The InChIKey is ZKXHICMPZDRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-19-16-6-5-11(9-15(16)17)13-4-2-3-12-10-18-8-7-14(12)13/h2-10H,17H2,1H3.
What are the key properties of 5-isoquinolin-5-yl-2-methoxyaniline?
5-isoquinolin-5-yl-2-methoxyaniline has a molecular weight of 250.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isoquinolin-5-yl-2-methoxyaniline is sourced from PubChem (CID 62812119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).