N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine

C17H14BrN3O2 — CID 2870678

IUPACN-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11(12-4-6-13(18)7-5-12)20-15-8-9-16(21(22)23)14-3-2-10-19-17(14)15/h2-11,20H,1H3
InChIKeyHDBPUSXNLMDSNF-UHFFFAOYSA-N
MW372.22 g/mol
LogP5.08
Rot. Bonds4

About N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine

N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine (PubChem CID 2870678) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine
PubChem CID2870678
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11(12-4-6-13(18)7-5-12)20-15-8-9-16(21(22)23)14-3-2-10-19-17(14)15/h2-11,20H,1H3
InChIKeyHDBPUSXNLMDSNF-UHFFFAOYSA-N
XLogP5.08
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine (CID 2870678) is N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine is CC(Nc1ccc([N+](=O)[O-])c2cccnc12)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine?
The InChIKey is HDBPUSXNLMDSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11(12-4-6-13(18)7-5-12)20-15-8-9-16(21(22)23)14-3-2-10-19-17(14)15/h2-11,20H,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine?
N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine has a molecular weight of 372.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 2870678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).