2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one

C15H13Br2NO2 — CID 46307593

IUPAC2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one
SMILESCC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO2/c1-9(20-12-4-2-3-11(18)8-12)15(19)13-7-10(16)5-6-14(13)17/h2-9H,18H2,1H3
InChIKeyZHEFOFGNTAYOSO-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.44
Rot. Bonds4

About 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one

2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one (PubChem CID 46307593) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one.

Molecular Properties

Compound Name2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one
PubChem CID46307593
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one
SMILESCC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2NO2/c1-9(20-12-4-2-3-11(18)8-12)15(19)13-7-10(16)5-6-14(13)17/h2-9H,18H2,1H3
InChIKeyZHEFOFGNTAYOSO-UHFFFAOYSA-N
XLogP4.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one
CID 46307594
2-(4-aminophenoxy)-1-(2,4-dibromophenyl)propan-1-one
CID 46307736
2-(3-aminophenoxy)-1-(2,4-dimethylphenyl)propan-1-one
CID 46307509
2-(3-aminophenoxy)-1-(2,4-dibromophenyl)butan-1-one
CID 46307590
2-(3-aminophenoxy)propanamide
CID 43115971
2-(3-aminophenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307478
(2R)-2-(3-aminophenoxy)-N-methylpropanamide
CID 28908554
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
(2S)-2-(3-bromophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 95356280
5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid
CID 54854224
3-[1-(3-bromophenoxy)ethyl]aniline
CID 61263689

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one?
The IUPAC name of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one (CID 46307593) is 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one.
What is the SMILES notation for 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one?
The canonical SMILES for 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one is CC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one?
The InChIKey is ZHEFOFGNTAYOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-9(20-12-4-2-3-11(18)8-12)15(19)13-7-10(16)5-6-14(13)17/h2-9H,18H2,1H3.
What are the key properties of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one?
2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one has a molecular weight of 399.08 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one is sourced from PubChem (CID 46307593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).