2-butoxyethyl 4-amino-3-methoxybenzoate

C14H21NO4 — CID 104783923

IUPAC2-butoxyethyl 4-amino-3-methoxybenzoate
SMILESCCCCOCCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-12(15)13(10-11)17-2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyXGTJSRNGBDLHNC-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds8

About 2-butoxyethyl 4-amino-3-methoxybenzoate

2-butoxyethyl 4-amino-3-methoxybenzoate (PubChem CID 104783923) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-butoxyethyl 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name2-butoxyethyl 4-amino-3-methoxybenzoate
PubChem CID104783923
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-butoxyethyl 4-amino-3-methoxybenzoate
SMILESCCCCOCCOC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-12(15)13(10-11)17-2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyXGTJSRNGBDLHNC-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
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

hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-butoxyethyl 3-iodo-4-methoxybenzoate
CID 131886031
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
4-amino-3-(2-butoxyethoxy)benzamide
CID 63356668
methyl 4-amino-3-methoxybenzoate
CID 602411
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
hexyl 3-amino-4-methoxybenzoate
CID 61310261

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 4-amino-3-methoxybenzoate?
The IUPAC name of 2-butoxyethyl 4-amino-3-methoxybenzoate (CID 104783923) is 2-butoxyethyl 4-amino-3-methoxybenzoate.
What is the SMILES notation for 2-butoxyethyl 4-amino-3-methoxybenzoate?
The canonical SMILES for 2-butoxyethyl 4-amino-3-methoxybenzoate is CCCCOCCOC(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of 2-butoxyethyl 4-amino-3-methoxybenzoate?
The InChIKey is XGTJSRNGBDLHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-12(15)13(10-11)17-2/h5-6,10H,3-4,7-9,15H2,1-2H3.
What are the key properties of 2-butoxyethyl 4-amino-3-methoxybenzoate?
2-butoxyethyl 4-amino-3-methoxybenzoate has a molecular weight of 267.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104783923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).