5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid

C13H19ClN2O3 — CID 107195901

IUPAC5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
SMILESCCOCCN(CC)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-3-16(5-6-19-4-2)12-10(13(17)18)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3,(H,17,18)
InChIKeyGHNFWYYZYVSEKE-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.48
Rot. Bonds7

About 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid

5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid (PubChem CID 107195901) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
PubChem CID107195901
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
SMILESCCOCCN(CC)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C13H19ClN2O3/c1-3-16(5-6-19-4-2)12-10(13(17)18)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3,(H,17,18)
InChIKeyGHNFWYYZYVSEKE-UHFFFAOYSA-N
XLogP2.48
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid
CID 114067329
methyl 5-amino-3-chloro-2-[ethyl(2-methoxyethyl)amino]benzoate
CID 107194741
5-amino-3-chloro-2-[ethyl(2-hydroxyethyl)amino]benzamide
CID 107194374
5-amino-2-[bis(2-methylpropyl)amino]-3-chlorobenzoic acid
CID 107194462
ethyl 5-amino-3-chloro-2-[2-hydroxyethyl(2-methoxyethyl)amino]benzoate
CID 107196691
5-amino-3-chloro-2-[methyl(4-methylpentan-2-yl)amino]benzoic acid
CID 107195327
4-amino-2,6-dichloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81052803
5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzamide
CID 107196251
3-amino-2-[2-ethoxyethyl(ethyl)amino]benzamide
CID 112578972
methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
CID 107196250
2-chloro-4-[2-ethoxyethyl(ethyl)sulfamoyl]benzoic acid
CID 107090087
4-[2-ethoxyethyl(ethyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244374

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid (CID 107195901) is 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid is CCOCCN(CC)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid?
The InChIKey is GHNFWYYZYVSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-3-16(5-6-19-4-2)12-10(13(17)18)7-9(15)8-11(12)14/h7-8H,3-6,15H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid?
5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid has a molecular weight of 286.76 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[2-ethoxyethyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 107195901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).