2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate

C13H17Br2NO3 — CID 106448200

IUPAC2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
SMILESCC(C)COCCOC(=O)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C13H17Br2NO3/c1-8(2)7-18-3-4-19-13(17)10-5-9(14)6-11(15)12(10)16/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyXQWUGEMUTOAEKO-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.62
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate

2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate (PubChem CID 106448200) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
PubChem CID106448200
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Name2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate
SMILESCC(C)COCCOC(=O)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C13H17Br2NO3/c1-8(2)7-18-3-4-19-13(17)10-5-9(14)6-11(15)12(10)16/h5-6,8H,3-4,7,16H2,1-2H3
InChIKeyXQWUGEMUTOAEKO-UHFFFAOYSA-N
XLogP3.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.62
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

2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
CID 106448117
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-(2-amino-3,5-dibromobenzoyl)oxyethanesulfonate
CID 156666415
cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
2-(2-methylpropoxy)ethyl 2-fluoro-4-methoxybenzoate
CID 106450495
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
dipropyl 3,5-dibromobenzene-1,2-dicarboxylate
CID 139812006

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate (CID 106448200) is 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate is CC(C)COCCOC(=O)c1cc(Br)cc(Br)c1N.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate?
The InChIKey is XQWUGEMUTOAEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-8(2)7-18-3-4-19-13(17)10-5-9(14)6-11(15)12(10)16/h5-6,8H,3-4,7,16H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate?
2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate has a molecular weight of 395.09 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 106448200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).