1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine

C14H13BrN2O3 — CID 103588795

IUPAC1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-9(16)10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)17(18)19/h2-9H,16H2,1H3
InChIKeyODRWDFSZSGNPEP-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.17
Rot. Bonds4

About 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine

1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine (PubChem CID 103588795) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
PubChem CID103588795
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
SMILESCC(N)c1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13BrN2O3/c1-9(16)10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)17(18)19/h2-9H,16H2,1H3
InChIKeyODRWDFSZSGNPEP-UHFFFAOYSA-N
XLogP4.17
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.17
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

(1S)-1-[2-(3-bromo-5-nitrophenoxy)-4-pyridinyl]ethanamine
CID 103588811
(1R)-1-[2-(3-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103588801
(1R)-1-[5-(3-bromo-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 103588798
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-(3-bromo-5-nitrophenoxy)-6-chloropyridine
CID 103588560
1-[3-(5-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 102702770
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
6-(3-bromo-5-nitrophenoxy)-5-propan-2-ylpyrimidin-4-amine
CID 103589699
1-[3-(4-methoxyphenoxy)phenyl]ethanamine
CID 79016052

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine (CID 103588795) is 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine is CC(N)c1cccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
The InChIKey is ODRWDFSZSGNPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9(16)10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)17(18)19/h2-9H,16H2,1H3.
What are the key properties of 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine?
1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine has a molecular weight of 337.17 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-5-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 103588795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).