2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate

C14H20BrNO5 — CID 104562931

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C14H20BrNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,16H2,1H3
InChIKeyOULXWZVJMYULIP-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.87
Rot. Bonds10

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate (PubChem CID 104562931) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
PubChem CID104562931
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate
SMILESCOCCOCCOCCOC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C14H20BrNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,16H2,1H3
InChIKeyOULXWZVJMYULIP-UHFFFAOYSA-N
XLogP1.87
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
2-methoxyethyl 4-bromo-2-sulfanylbenzoate
CID 107018497
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-(2-methoxyethoxy)ethyl 2-amino-5-hydroxybenzoate
CID 113427093
2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
(2-amino-4-bromophenyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 116591872
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
2-amino-4-bromo-N-cyclopropyl-N-(2-methoxyethyl)benzamide
CID 79720140
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate (CID 104562931) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate is COCCOCCOCCOC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate?
The InChIKey is OULXWZVJMYULIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO5/c1-18-4-5-19-6-7-20-8-9-21-14(17)12-3-2-11(15)10-13(12)16/h2-3,10H,4-9,16H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate has a molecular weight of 362.22 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-4-bromobenzoate is sourced from PubChem (CID 104562931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).