3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate

C13H18INO4 — CID 103403140

IUPAC3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
SMILESCOCCOCCCOC(=O)c1cc(I)ccc1N
InChIInChI=1S/C13H18INO4/c1-17-7-8-18-5-2-6-19-13(16)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8,15H2,1H3
InChIKeyWTAJQCPLLCOFFQ-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.08
Rot. Bonds8

About 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate

3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate (PubChem CID 103403140) has the molecular formula C13H18INO4 and a molecular weight of 379.19 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate.

Molecular Properties

Compound Name3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
PubChem CID103403140
Molecular FormulaC13H18INO4
Molecular Weight379.19 g/mol
Exact Mass379.03
IUPAC Name3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate
SMILESCOCCOCCCOC(=O)c1cc(I)ccc1N
InChIInChI=1S/C13H18INO4/c1-17-7-8-18-5-2-6-19-13(16)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8,15H2,1H3
InChIKeyWTAJQCPLLCOFFQ-UHFFFAOYSA-N
XLogP2.08
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-amino-5-iodobenzoate
CID 112548868
2-ethoxyethyl 2-amino-5-iodobenzoate
CID 63111541
2-(2-methoxyethoxy)ethyl 2-amino-5-hydroxybenzoate
CID 113427093
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
3-(2-methoxyethoxy)propyl 4-amino-3-bromobenzoate
CID 103403309
bis(2-butoxyethyl) 4-iodobenzene-1,2-dicarboxylate
CID 125479234
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
cyclopropylmethyl 2-amino-5-iodobenzoate
CID 63111531
2-(3-methoxypropoxy)ethyl 5-amino-2,4-dimethylbenzoate
CID 103179344
3-(2-methoxyethoxy)propyl 4-amino-2-methylbenzoate
CID 103403389
2-phenylethyl 2-amino-5-iodobenzoate
CID 44829093
3-(2-methoxyethoxy)propyl 2-amino-3,5-dimethylbenzoate
CID 103403066

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate?
The IUPAC name of 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate (CID 103403140) is 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate.
What is the SMILES notation for 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate?
The canonical SMILES for 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate is COCCOCCCOC(=O)c1cc(I)ccc1N.
What is the InChIKey of 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate?
The InChIKey is WTAJQCPLLCOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO4/c1-17-7-8-18-5-2-6-19-13(16)11-9-10(14)3-4-12(11)15/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate?
3-(2-methoxyethoxy)propyl 2-amino-5-iodobenzoate has a molecular weight of 379.19 g/mol, XLogP of 2.08, 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 2-amino-5-iodobenzoate is sourced from PubChem (CID 103403140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).