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

C13H18BrNO4 — CID 103178661

IUPAC2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
SMILESCOCCCOCCOC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H18BrNO4/c1-17-6-3-7-18-8-9-19-13(16)10-4-2-5-11(14)12(10)15/h2,4-5H,3,6-9,15H2,1H3
InChIKeyUWIWOLVQCULNAT-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.24
Rot. Bonds8

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

2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate (PubChem CID 103178661) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
PubChem CID103178661
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
SMILESCOCCCOCCOC(=O)c1cccc(Br)c1N
InChIInChI=1S/C13H18BrNO4/c1-17-6-3-7-18-8-9-19-13(16)10-4-2-5-11(14)12(10)15/h2,4-5H,3,6-9,15H2,1H3
InChIKeyUWIWOLVQCULNAT-UHFFFAOYSA-N
XLogP2.24
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxypropoxy)ethyl 2-amino-3-methoxybenzoate
CID 103179310
2-(2-methylpropoxy)ethyl 2-amino-3-bromobenzoate
CID 106448117
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
3-methoxypropyl 2-aminobenzoate
CID 61278385
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
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
3-(2-methoxyethoxy)propyl 2-fluoro-3-methylbenzoate
CID 103407273
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-(3-methoxypropoxy)ethyl 4-amino-2-chlorobenzoate
CID 103178455
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate (CID 103178661) is 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate is COCCCOCCOC(=O)c1cccc(Br)c1N.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate?
The InChIKey is UWIWOLVQCULNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-17-6-3-7-18-8-9-19-13(16)10-4-2-5-11(14)12(10)15/h2,4-5H,3,6-9,15H2,1H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate?
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate has a molecular weight of 332.19 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate is sourced from PubChem (CID 103178661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).