2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid

C13H19NO3 — CID 81056290

IUPAC2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
SMILESCCOCCN(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-8-7-14(3)12-6-5-10(2)9-11(12)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyQATRRWFJEOMMKG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.17
Rot. Bonds6

About 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid

2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid (PubChem CID 81056290) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
PubChem CID81056290
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
SMILESCCOCCN(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-4-17-8-7-14(3)12-6-5-10(2)9-11(12)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyQATRRWFJEOMMKG-UHFFFAOYSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
CID 54593533
1-[2-[2-ethoxyethyl(methyl)amino]-5-fluorophenyl]ethanone
CID 81056093
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-amino-5-[2-ethoxyethyl(methyl)amino]benzoic acid
CID 81061457
[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]methanol
CID 81058166
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
4-[2-ethoxyethyl(methyl)amino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81075122
ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
CID 166075270
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid (CID 81056290) is 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid is CCOCCN(C)c1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid?
The InChIKey is QATRRWFJEOMMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-17-8-7-14(3)12-6-5-10(2)9-11(12)13(15)16/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid?
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 81056290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).