1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone

C16H16BrNO3 — CID 116541361

IUPAC1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OCCOc1ccccc1
InChIInChI=1S/C16H16BrNO3/c1-11(19)14-9-12(17)10-15(18)16(14)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3
InChIKeySIIOXANFRLSSLX-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone

1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone (PubChem CID 116541361) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
PubChem CID116541361
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OCCOc1ccccc1
InChIInChI=1S/C16H16BrNO3/c1-11(19)14-9-12(17)10-15(18)16(14)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3
InChIKeySIIOXANFRLSSLX-UHFFFAOYSA-N
XLogP3.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-bromo-2-(2-propoxyethoxy)phenyl]ethanone
CID 106449370
1-[2-(2-acetyl-6-amino-4-bromophenoxy)ethyl]pyridin-2-one
CID 116541213
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
1-[5-amino-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541088
3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
3,5-dimethyl-2-(2-phenoxyethoxy)aniline
CID 54853263
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
3-[5-bromo-3-methoxy-2-(2-phenoxyethoxy)phenyl]propanoic acid
CID 20990381
1-[5-bromo-3-fluoro-2-(2-hydroxyethoxy)phenyl]ethanone
CID 86788128
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone (CID 116541361) is 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone is CC(=O)c1cc(Br)cc(N)c1OCCOc1ccccc1.
What is the InChIKey of 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone?
The InChIKey is SIIOXANFRLSSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11(19)14-9-12(17)10-15(18)16(14)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3.
What are the key properties of 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone?
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone has a molecular weight of 350.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone is sourced from PubChem (CID 116541361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).