6-(3-amino-4-chlorophenyl)isoquinolin-1-amine

C15H12ClN3 — CID 44530686

IUPAC6-(3-amino-4-chlorophenyl)isoquinolin-1-amine
SMILESNc1cc(-c2ccc3c(N)nccc3c2)ccc1Cl
InChIInChI=1S/C15H12ClN3/c16-13-4-2-10(8-14(13)17)9-1-3-12-11(7-9)5-6-19-15(12)18/h1-8H,17H2,(H2,18,19)
InChIKeyYBBZDOUSWGBFNK-UHFFFAOYSA-N
MW269.74 g/mol
LogP3.72
Rot. Bonds1

About 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine

6-(3-amino-4-chlorophenyl)isoquinolin-1-amine (PubChem CID 44530686) has the molecular formula C15H12ClN3 and a molecular weight of 269.74 g/mol. Its IUPAC name is 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-(3-amino-4-chlorophenyl)isoquinolin-1-amine
PubChem CID44530686
Molecular FormulaC15H12ClN3
Molecular Weight269.74 g/mol
Exact Mass269.07
IUPAC Name6-(3-amino-4-chlorophenyl)isoquinolin-1-amine
SMILESNc1cc(-c2ccc3c(N)nccc3c2)ccc1Cl
InChIInChI=1S/C15H12ClN3/c16-13-4-2-10(8-14(13)17)9-1-3-12-11(7-9)5-6-19-15(12)18/h1-8H,17H2,(H2,18,19)
InChIKeyYBBZDOUSWGBFNK-UHFFFAOYSA-N
XLogP3.72
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine?
The IUPAC name of 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine (CID 44530686) is 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine.
What is the SMILES notation for 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine?
The canonical SMILES for 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine is Nc1cc(-c2ccc3c(N)nccc3c2)ccc1Cl.
What is the InChIKey of 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine?
The InChIKey is YBBZDOUSWGBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3/c16-13-4-2-10(8-14(13)17)9-1-3-12-11(7-9)5-6-19-15(12)18/h1-8H,17H2,(H2,18,19).
What are the key properties of 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine?
6-(3-amino-4-chlorophenyl)isoquinolin-1-amine has a molecular weight of 269.74 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-4-chlorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 44530686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).