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

C20H19BrN2O — CID 173306369

IUPACN-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
SMILESCC=CCN(C)Oc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIInChI=1S/C20H19BrN2O/c1-3-4-13-23(2)24-18-9-10-19-16(14-18)11-12-22-20(19)15-5-7-17(21)8-6-15/h3-12,14H,13H2,1-2H3
InChIKeyORNCBTHTAVXFGH-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.47
Rot. Bonds5

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

N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine (PubChem CID 173306369) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
PubChem CID173306369
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC NameN-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine
SMILESCC=CCN(C)Oc1ccc2c(-c3ccc(Br)cc3)nccc2c1
InChIInChI=1S/C20H19BrN2O/c1-3-4-13-23(2)24-18-9-10-19-16(14-18)11-12-22-20(19)15-5-7-17(21)8-6-15/h3-12,14H,13H2,1-2H3
InChIKeyORNCBTHTAVXFGH-UHFFFAOYSA-N
XLogP5.47
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The IUPAC name of N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine (CID 173306369) is N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The canonical SMILES for N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine is CC=CCN(C)Oc1ccc2c(-c3ccc(Br)cc3)nccc2c1.
What is the InChIKey of N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
The InChIKey is ORNCBTHTAVXFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-3-4-13-23(2)24-18-9-10-19-16(14-18)11-12-22-20(19)15-5-7-17(21)8-6-15/h3-12,14H,13H2,1-2H3.
What are the key properties of N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine?
N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine has a molecular weight of 383.29 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)isoquinolin-6-yl]oxy-N-methylbut-2-en-1-amine is sourced from PubChem (CID 173306369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).