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

C16H15Br2NO2 — CID 46307594

IUPAC2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one
SMILESCCC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C16H15Br2NO2/c1-2-15(21-12-5-3-4-11(19)9-12)16(20)13-8-10(17)6-7-14(13)18/h3-9,15H,2,19H2,1H3
InChIKeyWXJKAFVCRLCXSF-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.83
Rot. Bonds5

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

2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one (PubChem CID 46307594) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one.

Molecular Properties

Compound Name2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one
PubChem CID46307594
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one
SMILESCCC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C16H15Br2NO2/c1-2-15(21-12-5-3-4-11(19)9-12)16(20)13-8-10(17)6-7-14(13)18/h3-9,15H,2,19H2,1H3
InChIKeyWXJKAFVCRLCXSF-UHFFFAOYSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.83
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-(2,4-dibromophenyl)butan-1-one
CID 46307590
2-(3-aminophenoxy)-1-(2,5-dibromophenyl)propan-1-one
CID 46307593
2-(3-aminophenoxy)butanamide
CID 62901524
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
2-(3-bromophenoxy)-N'-hydroxybutanimidamide
CID 76915609
2-(3-aminophenoxy)-1-(4-ethylphenyl)pentan-1-one
CID 46307484
(1-amino-1-oxobutan-2-yl) 2-(3-aminophenoxy)acetate
CID 62901789
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
1-(3-aminophenoxy)butan-1-ol
CID 173226029
2-(2-aminophenoxy)-1-(2,4-dibromophenyl)pentan-1-one
CID 46307428

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one?
The IUPAC name of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one (CID 46307594) is 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one.
What is the SMILES notation for 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one?
The canonical SMILES for 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one is CCC(Oc1cccc(N)c1)C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one?
The InChIKey is WXJKAFVCRLCXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-2-15(21-12-5-3-4-11(19)9-12)16(20)13-8-10(17)6-7-14(13)18/h3-9,15H,2,19H2,1H3.
What are the key properties of 2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one?
2-(3-aminophenoxy)-1-(2,5-dibromophenyl)butan-1-one has a molecular weight of 413.11 g/mol, XLogP of 4.83, 5 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)butan-1-one is sourced from PubChem (CID 46307594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).