methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate

C15H23NO4 — CID 61484298

IUPACmethyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCC(C)C)c(N)c1
InChIInChI=1S/C15H23NO4/c1-11(2)6-7-19-8-9-20-14-5-4-12(10-13(14)16)15(17)18-3/h4-5,10-11H,6-9,16H2,1-3H3
InChIKeyJTEMMQZHWLXXII-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.50
Rot. Bonds8

About methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate

methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate (PubChem CID 61484298) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
PubChem CID61484298
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCC(C)C)c(N)c1
InChIInChI=1S/C15H23NO4/c1-11(2)6-7-19-8-9-20-14-5-4-12(10-13(14)16)15(17)18-3/h4-5,10-11H,6-9,16H2,1-3H3
InChIKeyJTEMMQZHWLXXII-UHFFFAOYSA-N
XLogP2.50
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.50
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

methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
3-amino-N-ethyl-4-[2-(2-methylpropoxy)ethoxy]benzamide
CID 106446783
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
2-[2-(3-methylbutoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 82008322
3-amino-4-(2-propoxyethoxy)benzamide
CID 63684317
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate (CID 61484298) is methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate is COC(=O)c1ccc(OCCOCCC(C)C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate?
The InChIKey is JTEMMQZHWLXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(2)6-7-19-8-9-20-14-5-4-12(10-13(14)16)15(17)18-3/h4-5,10-11H,6-9,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate?
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate has a molecular weight of 281.35 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate is sourced from PubChem (CID 61484298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).