4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid

C16H24N2O3 — CID 103239604

IUPAC4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid
SMILESCCN1CCC(CNCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H24N2O3/c1-2-18-9-7-13(12-18)11-17-8-10-21-15-5-3-14(4-6-15)16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyFFJWSKPFVRBCNA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.70
Rot. Bonds8

About 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid

4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103239604) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid
PubChem CID103239604
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid
SMILESCCN1CCC(CNCCOc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H24N2O3/c1-2-18-9-7-13(12-18)11-17-8-10-21-15-5-3-14(4-6-15)16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyFFJWSKPFVRBCNA-UHFFFAOYSA-N
XLogP1.70
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.70
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-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244391
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzoic acid
CID 64582622
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119922080
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
CID 115461655
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
N-[(4-butoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126965
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-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid (CID 103239604) is 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid is CCN1CCC(CNCCOc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is FFJWSKPFVRBCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-18-9-7-13(12-18)11-17-8-10-21-15-5-3-14(4-6-15)16(19)20/h3-6,13,17H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid?
4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103239604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).