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

C23H21BrN2OS — CID 52948780

IUPAC2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccs3)nc2c1
InChIInChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
InChIKeyDFMVHPGXMMWCLQ-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.07
Rot. Bonds7

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

2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine (PubChem CID 52948780) 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-2-ylquinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine
PubChem CID52948780
Molecular FormulaC23H21BrN2OS
Molecular Weight453.41 g/mol
Exact Mass452.06
IUPAC Name2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccs3)nc2c1
InChIInChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3
InChIKeyDFMVHPGXMMWCLQ-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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Related Compounds

7-Methoxy-3-thiophen-3-yl-quinoline
CID 10331922
(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
2-(4-Bromophenyl)-n-((7-methoxy-2-(pyridin-3-yl)quinolin-3-yl)methyl)ethanamine
CID 24969527
N-[2-(4-Bromophenyl)ethyl]-7-methoxy-2-(3-thienyl)-3-quinolinemethanamine
CID 24969872
2-(4-Bromophenyl)-n-((7-methoxy-2-(pyridin-4-yl)quinolin-3-yl)methyl)ethanamine
CID 24969952
2-(4-chlorophenyl)-N-((7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)methyl)ethanamine
CID 26404327
1-(7-Methoxy-2-(thiophen-3-yl)quinolin-3-yl)-n-(4-methylbenzyl)methanamine
CID 52941356
3-((4-Bromophenethylamino)methyl)-2-(thiophen-3-yl)quinolin-6-ol
CID 52946277
3-((4-Bromophenethylamino)methyl)-7-methoxy-2-(thiophen-3-yl)quinolin-6-ol
CID 52946791
2-(4-Bromophenyl)-n-((7-methoxy-2-phenylquinolin-3-yl)methyl)ethanamine
CID 52950002
3-((4-Bromophenethylamino)methyl)-2-(thiophen-3-yl)quinolin-7-ol
CID 136002656
N-(4-chlorobenzyl)-1-(7-methoxy-2-(thiophen-3-yl)quinolin-3-yl)methanamine
CID 42429922

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine (CID 52948780) is 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine is COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccs3)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine?
The InChIKey is DFMVHPGXMMWCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2OS/c1-27-20-9-6-17-13-18(15-25-11-10-16-4-7-19(24)8-5-16)23(26-21(17)14-20)22-3-2-12-28-22/h2-9,12-14,25H,10-11,15H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-ylquinolin-3-yl)methyl]ethanamine?
2-(4-bromophenyl)-N-[(7-methoxy-2-thiophen-2-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-2-ylquinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 52948780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).