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

C16H24N2O3 — CID 103236004

IUPAC3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
SMILESCCN1CCCC1CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-2-18-9-4-6-14(18)12-17-8-10-21-15-7-3-5-13(11-15)16(19)20/h3,5,7,11,14,17H,2,4,6,8-10,12H2,1H3,(H,19,20)
InChIKeyFHBGCQYLDVRGFN-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.84
Rot. Bonds8

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

3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid (PubChem CID 103236004) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
PubChem CID103236004
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid
SMILESCCN1CCCC1CNCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-2-18-9-4-6-14(18)12-17-8-10-21-15-7-3-5-13(11-15)16(19)20/h3,5,7,11,14,17H,2,4,6,8-10,12H2,1H3,(H,19,20)
InChIKeyFHBGCQYLDVRGFN-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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

3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-propoxyphenyl)methyl]methanamine
CID 29241340
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[(2-ethylpiperidin-1-yl)methoxy]benzoic acid
CID 22685322
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 94017091
2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 43764758
N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111261081
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
3-[2-[(1-ethylcyclobutyl)amino]ethoxy]benzoic acid
CID 103264761
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid (CID 103236004) is 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid is CCN1CCCC1CNCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid?
The InChIKey is FHBGCQYLDVRGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-18-9-4-6-14(18)12-17-8-10-21-15-7-3-5-13(11-15)16(19)20/h3,5,7,11,14,17H,2,4,6,8-10,12H2,1H3,(H,19,20).
What are the key properties of 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid?
3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethylpyrrolidin-2-yl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103236004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).