3-amino-2-ethyl-4,5-dimethoxybenzoic acid

C11H15NO4 — CID 84689670

IUPAC3-amino-2-ethyl-4,5-dimethoxybenzoic acid
SMILESCCc1c(C(=O)O)cc(OC)c(OC)c1N
InChIInChI=1S/C11H15NO4/c1-4-6-7(11(13)14)5-8(15-2)10(16-3)9(6)12/h5H,4,12H2,1-3H3,(H,13,14)
InChIKeyIKIVLLRSGDBVSZ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.55
Rot. Bonds4

About 3-amino-2-ethyl-4,5-dimethoxybenzoic acid

3-amino-2-ethyl-4,5-dimethoxybenzoic acid (PubChem CID 84689670) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-amino-2-ethyl-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-ethyl-4,5-dimethoxybenzoic acid
PubChem CID84689670
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-amino-2-ethyl-4,5-dimethoxybenzoic acid
SMILESCCc1c(C(=O)O)cc(OC)c(OC)c1N
InChIInChI=1S/C11H15NO4/c1-4-6-7(11(13)14)5-8(15-2)10(16-3)9(6)12/h5H,4,12H2,1-3H3,(H,13,14)
InChIKeyIKIVLLRSGDBVSZ-UHFFFAOYSA-N
XLogP1.55
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
2-amino-N-ethyl-3,4,5-trimethoxybenzamide
CID 18711859
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717
2,3,5,6-tetramethoxyaniline
CID 19093015
3-ethyl-2-iodo-5-methoxy-4-phenylmethoxybenzoic acid
CID 157224602
8-ethyl-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 51031692
4,5-diamino-2-chloro-3-ethylbenzoic acid
CID 87283110
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
1,2-diethyl-3,4,5-trimethoxybenzene
CID 123966014
2-amino-3-methoxyterephthalic acid
CID 132516468

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethyl-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-amino-2-ethyl-4,5-dimethoxybenzoic acid (CID 84689670) is 3-amino-2-ethyl-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-amino-2-ethyl-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-amino-2-ethyl-4,5-dimethoxybenzoic acid is CCc1c(C(=O)O)cc(OC)c(OC)c1N.
What is the InChIKey of 3-amino-2-ethyl-4,5-dimethoxybenzoic acid?
The InChIKey is IKIVLLRSGDBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-6-7(11(13)14)5-8(15-2)10(16-3)9(6)12/h5H,4,12H2,1-3H3,(H,13,14).
What are the key properties of 3-amino-2-ethyl-4,5-dimethoxybenzoic acid?
3-amino-2-ethyl-4,5-dimethoxybenzoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 84689670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).