2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine

C15H13BrN2 — CID 2841503

IUPAC2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine
SMILES[H]/N=C1\Cc2ccccc2CN1c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2/c16-13-5-7-14(8-6-13)18-10-12-4-2-1-3-11(12)9-15(18)17/h1-8,17H,9-10H2/b17-15+
InChIKeyQULHKHARXHLGMF-BMRADRMJSA-N
MW301.19 g/mol
LogP3.99
Rot. Bonds1

About 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine

2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine (PubChem CID 2841503) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine
PubChem CID2841503
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine
SMILES[H]/N=C1\Cc2ccccc2CN1c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN2/c16-13-5-7-14(8-6-13)18-10-12-4-2-1-3-11(12)9-15(18)17/h1-8,17H,9-10H2/b17-15+
InChIKeyQULHKHARXHLGMF-BMRADRMJSA-N
XLogP3.99
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine?
The IUPAC name of 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine (CID 2841503) is 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine.
What is the SMILES notation for 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine?
The canonical SMILES for 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine is [H]/N=C1\Cc2ccccc2CN1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine?
The InChIKey is QULHKHARXHLGMF-BMRADRMJSA-N. The full InChI is InChI=1S/C15H13BrN2/c16-13-5-7-14(8-6-13)18-10-12-4-2-1-3-11(12)9-15(18)17/h1-8,17H,9-10H2/b17-15+.
What are the key properties of 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine?
2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine has a molecular weight of 301.19 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,4-dihydroisoquinolin-3-imine is sourced from PubChem (CID 2841503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).