4-isoquinolin-7-ylaniline

C15H12N2 — CID 82583791

IUPAC4-isoquinolin-7-ylaniline
SMILESNc1ccc(-c2ccc3ccncc3c2)cc1
InChIInChI=1S/C15H12N2/c16-15-5-3-11(4-6-15)13-2-1-12-7-8-17-10-14(12)9-13/h1-10H,16H2
InChIKeyLVBSGFYSYKBMIG-UHFFFAOYSA-N
MW220.28 g/mol
LogP3.48
Rot. Bonds1

About 4-isoquinolin-7-ylaniline

4-isoquinolin-7-ylaniline (PubChem CID 82583791) has the molecular formula C15H12N2 and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-isoquinolin-7-ylaniline.

Molecular Properties

Compound Name4-isoquinolin-7-ylaniline
PubChem CID82583791
Molecular FormulaC15H12N2
Molecular Weight220.28 g/mol
Exact Mass220.10
IUPAC Name4-isoquinolin-7-ylaniline
SMILESNc1ccc(-c2ccc3ccncc3c2)cc1
InChIInChI=1S/C15H12N2/c16-15-5-3-11(4-6-15)13-2-1-12-7-8-17-10-14(12)9-13/h1-10H,16H2
InChIKeyLVBSGFYSYKBMIG-UHFFFAOYSA-N
XLogP3.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-7-ylaniline?
The IUPAC name of 4-isoquinolin-7-ylaniline (CID 82583791) is 4-isoquinolin-7-ylaniline.
What is the SMILES notation for 4-isoquinolin-7-ylaniline?
The canonical SMILES for 4-isoquinolin-7-ylaniline is Nc1ccc(-c2ccc3ccncc3c2)cc1.
What is the InChIKey of 4-isoquinolin-7-ylaniline?
The InChIKey is LVBSGFYSYKBMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2/c16-15-5-3-11(4-6-15)13-2-1-12-7-8-17-10-14(12)9-13/h1-10H,16H2.
What are the key properties of 4-isoquinolin-7-ylaniline?
4-isoquinolin-7-ylaniline has a molecular weight of 220.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-7-ylaniline is sourced from PubChem (CID 82583791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).