3-isoquinolin-4-ylaniline

C15H12N2 — CID 22724137

IUPAC3-isoquinolin-4-ylaniline
SMILESNc1cccc(-c2cncc3ccccc23)c1
InChIInChI=1S/C15H12N2/c16-13-6-3-5-11(8-13)15-10-17-9-12-4-1-2-7-14(12)15/h1-10H,16H2
InChIKeyQPAYCVVDKLNJBL-UHFFFAOYSA-N
MW220.28 g/mol
LogP3.48
Rot. Bonds1

About 3-isoquinolin-4-ylaniline

3-isoquinolin-4-ylaniline (PubChem CID 22724137) has the molecular formula C15H12N2 and a molecular weight of 220.28 g/mol. Its IUPAC name is 3-isoquinolin-4-ylaniline.

Molecular Properties

Compound Name3-isoquinolin-4-ylaniline
PubChem CID22724137
Molecular FormulaC15H12N2
Molecular Weight220.28 g/mol
Exact Mass220.10
IUPAC Name3-isoquinolin-4-ylaniline
SMILESNc1cccc(-c2cncc3ccccc23)c1
InChIInChI=1S/C15H12N2/c16-13-6-3-5-11(8-13)15-10-17-9-12-4-1-2-7-14(12)15/h1-10H,16H2
InChIKeyQPAYCVVDKLNJBL-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 3-isoquinolin-4-ylaniline?
The IUPAC name of 3-isoquinolin-4-ylaniline (CID 22724137) is 3-isoquinolin-4-ylaniline.
What is the SMILES notation for 3-isoquinolin-4-ylaniline?
The canonical SMILES for 3-isoquinolin-4-ylaniline is Nc1cccc(-c2cncc3ccccc23)c1.
What is the InChIKey of 3-isoquinolin-4-ylaniline?
The InChIKey is QPAYCVVDKLNJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2/c16-13-6-3-5-11(8-13)15-10-17-9-12-4-1-2-7-14(12)15/h1-10H,16H2.
What are the key properties of 3-isoquinolin-4-ylaniline?
3-isoquinolin-4-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 3-isoquinolin-4-ylaniline is sourced from PubChem (CID 22724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).