1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone

C15H13Br2NO3 — CID 104613341

IUPAC1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
SMILESCOc1cc(Br)c(Oc2ccc(N)c(C(C)=O)c2)cc1Br
InChIInChI=1S/C15H13Br2NO3/c1-8(19)10-5-9(3-4-13(10)18)21-15-7-11(16)14(20-2)6-12(15)17/h3-7H,18H2,1-2H3
InChIKeyURPRYEKSLVJWTB-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.80
Rot. Bonds4

About 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone

1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone (PubChem CID 104613341) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
PubChem CID104613341
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
SMILESCOc1cc(Br)c(Oc2ccc(N)c(C(C)=O)c2)cc1Br
InChIInChI=1S/C15H13Br2NO3/c1-8(19)10-5-9(3-4-13(10)18)21-15-7-11(16)14(20-2)6-12(15)17/h3-7H,18H2,1-2H3
InChIKeyURPRYEKSLVJWTB-UHFFFAOYSA-N
XLogP4.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708170
1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 79403294
1-[2-amino-5-(2-fluorophenoxy)phenyl]ethanone
CID 113433083
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
CID 104613352
1-[2-amino-5-(4-iodophenoxy)phenyl]ethanone
CID 104613269
1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
methyl 2-amino-5-(2-methoxyphenoxy)benzoate
CID 61306841
[4-(2,5-dibromo-4-methoxyphenoxy)phenyl]methanol
CID 79403220
4-bromo-2-(2,5-dibromo-4-methoxyphenoxy)aniline
CID 79415483
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
1-[2-amino-4-(3-bromo-4-fluorophenoxy)phenyl]ethanone
CID 104529391
4-amino-2-(2,5-dibromo-4-methoxyphenoxy)benzamide
CID 79407435

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone (CID 104613341) is 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone is COc1cc(Br)c(Oc2ccc(N)c(C(C)=O)c2)cc1Br.
What is the InChIKey of 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
The InChIKey is URPRYEKSLVJWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c1-8(19)10-5-9(3-4-13(10)18)21-15-7-11(16)14(20-2)6-12(15)17/h3-7H,18H2,1-2H3.
What are the key properties of 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone?
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone has a molecular weight of 415.08 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone is sourced from PubChem (CID 104613341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).