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

C14H12Br2N2O3 — CID 103010587

IUPAC1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-8(17)11-6-9(15)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)16/h2-8H,17H2,1H3
InChIKeyCRBJETIPZYGNCQ-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.93
Rot. Bonds4

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

1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine (PubChem CID 103010587) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
PubChem CID103010587
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1cc(Br)ccc1Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12Br2N2O3/c1-8(17)11-6-9(15)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)16/h2-8H,17H2,1H3
InChIKeyCRBJETIPZYGNCQ-UHFFFAOYSA-N
XLogP4.93
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.93
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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Related Compounds

1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010640
(1R)-1-[2-(2-bromo-5-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 103010611
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103010874
1-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]ethanamine
CID 62369867
(1S)-1-[2-(4-bromo-2-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 65429807
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
6-(2-bromo-5-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 103013798
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 82976372
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine (CID 103010587) is 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine is CC(N)c1cc(Br)ccc1Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine?
The InChIKey is CRBJETIPZYGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-8(17)11-6-9(15)2-5-13(11)21-14-7-10(18(19)20)3-4-12(14)16/h2-8H,17H2,1H3.
What are the key properties of 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine?
1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine has a molecular weight of 416.07 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 103010587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).