1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine

C14H12BrClN2O3 — CID 82955704

IUPAC1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-8(17)11-4-2-9(15)6-13(11)21-14-7-10(16)3-5-12(14)18(19)20/h2-8H,17H2,1H3
InChIKeyYQSNXPLZUDWIRE-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.82
Rot. Bonds4

About 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine

1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine (PubChem CID 82955704) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine
PubChem CID82955704
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(Br)cc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-8(17)11-4-2-9(15)6-13(11)21-14-7-10(16)3-5-12(14)18(19)20/h2-8H,17H2,1H3
InChIKeyYQSNXPLZUDWIRE-UHFFFAOYSA-N
XLogP4.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.82
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'}

Analyze 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-(5-chloro-2-nitrophenoxy)-1-methylbenzene
CID 107284554
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
1-[4-bromo-2-(2-chlorophenoxy)phenyl]ethanamine
CID 82976219
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine (CID 82955704) is 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine is CC(N)c1ccc(Br)cc1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine?
The InChIKey is YQSNXPLZUDWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8(17)11-4-2-9(15)6-13(11)21-14-7-10(16)3-5-12(14)18(19)20/h2-8H,17H2,1H3.
What are the key properties of 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine?
1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine has a molecular weight of 371.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 82955704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).