N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine

C22H16BrClN2 — CID 166443078

IUPACN-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine
SMILESClc1ccc2nc(NCc3ccccc3)c(-c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C22H16BrClN2/c23-18-8-6-16(7-9-18)20-13-17-12-19(24)10-11-21(17)26-22(20)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26)
InChIKeyXDVTYXQJQGQGCR-UHFFFAOYSA-N
MW423.74 g/mol
LogP6.93
Rot. Bonds4

About N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine

N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine (PubChem CID 166443078) has the molecular formula C22H16BrClN2 and a molecular weight of 423.74 g/mol. Its IUPAC name is N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine
PubChem CID166443078
Molecular FormulaC22H16BrClN2
Molecular Weight423.74 g/mol
Exact Mass422.02
IUPAC NameN-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine
SMILESClc1ccc2nc(NCc3ccccc3)c(-c3ccc(Br)cc3)cc2c1
InChIInChI=1S/C22H16BrClN2/c23-18-8-6-16(7-9-18)20-13-17-12-19(24)10-11-21(17)26-22(20)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26)
InChIKeyXDVTYXQJQGQGCR-UHFFFAOYSA-N
XLogP6.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine?
The IUPAC name of N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine (CID 166443078) is N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine.
What is the SMILES notation for N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine?
The canonical SMILES for N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine is Clc1ccc2nc(NCc3ccccc3)c(-c3ccc(Br)cc3)cc2c1.
What is the InChIKey of N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine?
The InChIKey is XDVTYXQJQGQGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2/c23-18-8-6-16(7-9-18)20-13-17-12-19(24)10-11-21(17)26-22(20)25-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26).
What are the key properties of N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine?
N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine has a molecular weight of 423.74 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-bromophenyl)-6-chloroquinolin-2-amine is sourced from PubChem (CID 166443078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).