2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate

C13H18BrNO3 — CID 106448117

IUPAC2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H18BrNO3/c1-9(2)8-17-6-7-18-13(16)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8,15H2,1-2H3
InChIKeyYJSXXTVYOXDQHH-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.86
Rot. Bonds6

About 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate

2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate (PubChem CID 106448117) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
PubChem CID106448117
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
SMILESCC(C)COCCOC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H18BrNO3/c1-9(2)8-17-6-7-18-13(16)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8,15H2,1-2H3
InChIKeyYJSXXTVYOXDQHH-UHFFFAOYSA-N
XLogP2.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.86
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-3,5-dibromobenzoate
CID 106448200
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
CID 103178661
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
2-(2-methylpropoxy)ethyl 2-[2-(methylamino)ethyl]benzoate
CID 106448096
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
2-(2-methylpropoxy)ethyl 5-amino-2,3-dimethylbenzoate
CID 106448067
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
CID 106448138
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-methylpropyl 2-amino-4-bromo-3-fluorobenzoate
CID 175637728
ethane;propyl 2-bromobenzoate
CID 90697369
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-(2-methylpropoxy)ethyl (2S)-2-amino-2-phenylacetate
CID 106448098

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate (CID 106448117) is 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate is CC(C)COCCOC(=O)c1cccc(Br)c1N.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate?
The InChIKey is YJSXXTVYOXDQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(2)8-17-6-7-18-13(16)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8,15H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate?
2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate has a molecular weight of 316.19 g/mol, XLogP of 2.86, 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-bromobenzoate is sourced from PubChem (CID 106448117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).