3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate

C13H18BrNO4 — CID 103403309

IUPAC3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
SMILESCOCCOCCCOC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H18BrNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyNHKLOHZLJACZOV-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.24
Rot. Bonds8

About 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate

3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate (PubChem CID 103403309) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
PubChem CID103403309
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
SMILESCOCCOCCCOC(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H18BrNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8,15H2,1H3
InChIKeyNHKLOHZLJACZOV-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

3-(2-methoxyethoxy)propyl 3-amino-4-fluorobenzoate
CID 103403556
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
CID 103403140
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
4-amino-3-bromo-N-(3-methoxypropyl)benzamide
CID 54850356
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
3-(2-methoxyethoxy)propyl 2-fluoropyridine-4-carboxylate
CID 103407266
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate?
The IUPAC name of 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate (CID 103403309) is 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate.
What is the SMILES notation for 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate?
The canonical SMILES for 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate is COCCOCCCOC(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate?
The InChIKey is NHKLOHZLJACZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-17-7-8-18-5-2-6-19-13(16)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate?
3-(2-methoxyethoxy)propyl 4-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 3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate is sourced from PubChem (CID 103403309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).