4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid

C14H20N2O2 — CID 55097521

IUPAC4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCN2CCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-14(18)13-5-3-12(4-6-13)11-15-7-10-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18)
InChIKeyLIEIRSALFGZHPD-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.57
Rot. Bonds6

About 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid

4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid (PubChem CID 55097521) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
PubChem CID55097521
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCN2CCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-14(18)13-5-3-12(4-6-13)11-15-7-10-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18)
InChIKeyLIEIRSALFGZHPD-UHFFFAOYSA-N
XLogP1.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-morpholin-4-ylethylamino)methyl]benzoic acid;dihydrochloride
CID 17159786
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
2-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43767984
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
4-[[[4-(azepan-1-yl)-2-methylbutan-2-yl]amino]methyl]benzoic acid
CID 122033069
4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 28583134
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
4-[(2-hydroxyethylamino)methyl]-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 123201796
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
CID 122030158
3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid (CID 55097521) is 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCN2CCCC2)cc1.
What is the InChIKey of 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid?
The InChIKey is LIEIRSALFGZHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-14(18)13-5-3-12(4-6-13)11-15-7-10-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2,(H,17,18).
What are the key properties of 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid?
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 55097521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).