4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid

C13H18N2O3 — CID 82796589

IUPAC4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C13H18N2O3/c14-11-4-3-10(13(16)17)9-12(11)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2,(H,16,17)
InChIKeyQQGHHBVQYPTFCG-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.44
Rot. Bonds5

About 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid

4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 82796589) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID82796589
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESNc1ccc(C(=O)O)cc1OCCN1CCCC1
InChIInChI=1S/C13H18N2O3/c14-11-4-3-10(13(16)17)9-12(11)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2,(H,16,17)
InChIKeyQQGHHBVQYPTFCG-UHFFFAOYSA-N
XLogP1.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
4-amino-3-(2-hydroxyethoxy)benzoic acid
CID 43379927
1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
CID 82064319
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
CID 43379838
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid (CID 82796589) is 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid is Nc1ccc(C(=O)O)cc1OCCN1CCCC1.
What is the InChIKey of 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is QQGHHBVQYPTFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-11-4-3-10(13(16)17)9-12(11)18-8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8,14H2,(H,16,17).
What are the key properties of 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid?
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 82796589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).