4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine

C20H19BrN2O — CID 67598993

IUPAC4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
SMILESCNCC=CCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIInChI=1S/C20H19BrN2O/c1-22-11-2-3-13-24-18-8-9-19-16(14-18)10-12-23-20(19)15-4-6-17(21)7-5-15/h2-10,12,14,22H,11,13H2,1H3
InChIKeyZNHCRTQQGLLJAI-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.82
Rot. Bonds6

About 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine

4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine (PubChem CID 67598993) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
PubChem CID67598993
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
SMILESCNCC=CCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIInChI=1S/C20H19BrN2O/c1-22-11-2-3-13-24-18-8-9-19-16(14-18)10-12-23-20(19)15-4-6-17(21)7-5-15/h2-10,12,14,22H,11,13H2,1H3
InChIKeyZNHCRTQQGLLJAI-UHFFFAOYSA-N
XLogP4.82
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The IUPAC name of 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine (CID 67598993) is 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine.
What is the SMILES notation for 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The canonical SMILES for 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine is CNCC=CCOc1ccc2c(-c3ccc(Br)cc3)nccc2c1.
What is the InChIKey of 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The InChIKey is ZNHCRTQQGLLJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-22-11-2-3-13-24-18-8-9-19-16(14-18)10-12-23-20(19)15-4-6-17(21)7-5-15/h2-10,12,14,22H,11,13H2,1H3.
What are the key properties of 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine has a molecular weight of 383.29 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine is sourced from PubChem (CID 67598993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).