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

C25H23BrN2O — CID 52950002

IUPAC2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C25H23BrN2O/c1-29-23-12-9-20-15-21(17-27-14-13-18-7-10-22(26)11-8-18)25(28-24(20)16-23)19-5-3-2-4-6-19/h2-12,15-16,27H,13-14,17H2,1H3
InChIKeyREZBXYOPCMKVPR-UHFFFAOYSA-N
MW447.38 g/mol
LogP6.01
Rot. Bonds7

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

2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine (PubChem CID 52950002) has the molecular formula C25H23BrN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine
PubChem CID52950002
Molecular FormulaC25H23BrN2O
Molecular Weight447.38 g/mol
Exact Mass446.10
IUPAC Name2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine
SMILESCOc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C25H23BrN2O/c1-29-23-12-9-20-15-21(17-27-14-13-18-7-10-22(26)11-8-18)25(28-24(20)16-23)19-5-3-2-4-6-19/h2-12,15-16,27H,13-14,17H2,1H3
InChIKeyREZBXYOPCMKVPR-UHFFFAOYSA-N
XLogP6.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylquinolin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine (CID 52950002) is 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine is COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine?
The InChIKey is REZBXYOPCMKVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O/c1-29-23-12-9-20-15-21(17-27-14-13-18-7-10-22(26)11-8-18)25(28-24(20)16-23)19-5-3-2-4-6-19/h2-12,15-16,27H,13-14,17H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine?
2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine has a molecular weight of 447.38 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(7-methoxy-2-phenylquinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 52950002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).