2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine

C24H22BrN3O — CID 24969527

IUPAC2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccnc3)nc2c1
InChIInChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3
InChIKeyGRNIBBYJCDZHSL-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.40
Rot. Bonds7

About 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine

2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine (PubChem CID 24969527) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine
PubChem CID24969527
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccnc3)nc2c1
InChIInChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3
InChIKeyGRNIBBYJCDZHSL-UHFFFAOYSA-N
XLogP5.40
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine (CID 24969527) is 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine is COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccnc3)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine?
The InChIKey is GRNIBBYJCDZHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c1-29-22-9-6-18-13-20(16-27-12-10-17-4-7-21(25)8-5-17)24(28-23(18)14-22)19-3-2-11-26-15-19/h2-9,11,13-15,27H,10,12,16H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine?
2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine has a molecular weight of 448.36 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(7-methoxy-2-pyridin-3-ylquinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 24969527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).