4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline

C15H15IN2 — CID 66093315

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
SMILESNc1ccc(N2CCc3ccccc3C2)c(I)c1
InChIInChI=1S/C15H15IN2/c16-14-9-13(17)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
InChIKeyXYYOCLJZEMTESB-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.44
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline

4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline (PubChem CID 66093315) has the molecular formula C15H15IN2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
PubChem CID66093315
Molecular FormulaC15H15IN2
Molecular Weight350.20 g/mol
Exact Mass350.03
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
SMILESNc1ccc(N2CCc3ccccc3C2)c(I)c1
InChIInChI=1S/C15H15IN2/c16-14-9-13(17)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
InChIKeyXYYOCLJZEMTESB-UHFFFAOYSA-N
XLogP3.44
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline 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 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline (CID 66093315) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline is Nc1ccc(N2CCc3ccccc3C2)c(I)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline?
The InChIKey is XYYOCLJZEMTESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2/c16-14-9-13(17)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline has a molecular weight of 350.20 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline is sourced from PubChem (CID 66093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).