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

C23H21BrN2OS — CID 24969872

IUPAC2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
InChIKeyIBMLOJIJSPVJKS-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.07
Rot. Bonds7

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

2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine (PubChem CID 24969872) has the molecular formula C23H21BrN2OS and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine
PubChem CID24969872
Molecular FormulaC23H21BrN2OS
Molecular Weight453.41 g/mol
Exact Mass452.06
IUPAC Name2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIInChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3
InChIKeyIBMLOJIJSPVJKS-UHFFFAOYSA-N
XLogP6.07
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.07
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-thiophen-3-ylquinolin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine (CID 24969872) is 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine is COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine?
The InChIKey is IBMLOJIJSPVJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2OS/c1-27-21-7-4-17-12-19(14-25-10-8-16-2-5-20(24)6-3-16)23(26-22(17)13-21)18-9-11-28-15-18/h2-7,9,11-13,15,25H,8,10,14H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine?
2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]ethanamine has a molecular weight of 453.41 g/mol, XLogP of 6.07, 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-thiophen-3-ylquinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 24969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).