4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid

C15H18N2O3 — CID 103255829

IUPAC4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
SMILESCc1ccc(C)n1NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-11-3-4-12(2)17(11)16-9-10-20-14-7-5-13(6-8-14)15(18)19/h3-8,16H,9-10H2,1-2H3,(H,18,19)
InChIKeyLCXMUKQRYDUQCO-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.43
Rot. Bonds6

About 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid

4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid (PubChem CID 103255829) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
PubChem CID103255829
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
SMILESCc1ccc(C)n1NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O3/c1-11-3-4-12(2)17(11)16-9-10-20-14-7-5-13(6-8-14)15(18)19/h3-8,16H,9-10H2,1-2H3,(H,18,19)
InChIKeyLCXMUKQRYDUQCO-UHFFFAOYSA-N
XLogP2.43
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
CID 103243616
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethoxy]benzoic acid
CID 103249066
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid (CID 103255829) is 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid is Cc1ccc(C)n1NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid?
The InChIKey is LCXMUKQRYDUQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11-3-4-12(2)17(11)16-9-10-20-14-7-5-13(6-8-14)15(18)19/h3-8,16H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid?
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103255829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).