1-phenylethyl 2-amino-3,5-dibromobenzoate

C15H13Br2NO2 — CID 63541389

IUPAC1-phenylethyl 2-amino-3,5-dibromobenzoate
SMILESCC(OC(=O)c1cc(Br)cc(Br)c1N)c1ccccc1
InChIInChI=1S/C15H13Br2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)12-7-11(16)8-13(17)14(12)18/h2-9H,18H2,1H3
InChIKeyOCZCTZRTVMOHJC-UHFFFAOYSA-N
MW399.08 g/mol
LogP4.71
Rot. Bonds3

About 1-phenylethyl 2-amino-3,5-dibromobenzoate

1-phenylethyl 2-amino-3,5-dibromobenzoate (PubChem CID 63541389) has the molecular formula C15H13Br2NO2 and a molecular weight of 399.08 g/mol. Its IUPAC name is 1-phenylethyl 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name1-phenylethyl 2-amino-3,5-dibromobenzoate
PubChem CID63541389
Molecular FormulaC15H13Br2NO2
Molecular Weight399.08 g/mol
Exact Mass396.93
IUPAC Name1-phenylethyl 2-amino-3,5-dibromobenzoate
SMILESCC(OC(=O)c1cc(Br)cc(Br)c1N)c1ccccc1
InChIInChI=1S/C15H13Br2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)12-7-11(16)8-13(17)14(12)18/h2-9H,18H2,1H3
InChIKeyOCZCTZRTVMOHJC-UHFFFAOYSA-N
XLogP4.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 54.71
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

[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
CID 106448200
1-phenylethyl benzoate
CID 174857426
1-(3-bromophenyl)ethyl benzoate
CID 141056018
2-amino-3,5-dibromo-N-methyl-N-phenylbenzamide
CID 54547722
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526035

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-amino-3,5-dibromobenzoate?
The IUPAC name of 1-phenylethyl 2-amino-3,5-dibromobenzoate (CID 63541389) is 1-phenylethyl 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for 1-phenylethyl 2-amino-3,5-dibromobenzoate?
The canonical SMILES for 1-phenylethyl 2-amino-3,5-dibromobenzoate is CC(OC(=O)c1cc(Br)cc(Br)c1N)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-amino-3,5-dibromobenzoate?
The InChIKey is OCZCTZRTVMOHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2/c1-9(10-5-3-2-4-6-10)20-15(19)12-7-11(16)8-13(17)14(12)18/h2-9H,18H2,1H3.
What are the key properties of 1-phenylethyl 2-amino-3,5-dibromobenzoate?
1-phenylethyl 2-amino-3,5-dibromobenzoate has a molecular weight of 399.08 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 63541389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).