3-(2-pyrrolidin-1-ylpropylamino)benzoic acid

C14H20N2O2 — CID 102823229

IUPAC3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESCC(CNc1cccc(C(=O)O)c1)N1CCCC1
InChIInChI=1S/C14H20N2O2/c1-11(16-7-2-3-8-16)10-15-13-6-4-5-12(9-13)14(17)18/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,17,18)
InChIKeyCZEOQFUAZGWXCY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.28
Rot. Bonds5

About 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid

3-(2-pyrrolidin-1-ylpropylamino)benzoic acid (PubChem CID 102823229) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
PubChem CID102823229
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
SMILESCC(CNc1cccc(C(=O)O)c1)N1CCCC1
InChIInChI=1S/C14H20N2O2/c1-11(16-7-2-3-8-16)10-15-13-6-4-5-12(9-13)14(17)18/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,17,18)
InChIKeyCZEOQFUAZGWXCY-UHFFFAOYSA-N
XLogP2.28
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azocan-1-yl)propyl]aniline
CID 62558695
3-(2-phenylpropylamino)benzoic acid
CID 43139349
3-bromo-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide
CID 51710424
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
2-anilino-N-(2-piperidin-1-ylpropyl)acetamide
CID 61018467
3-phenyl-N-(2-piperidin-1-ylpropyl)benzamide
CID 112502353
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzamide
CID 98727874
3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
N-methyl-4-(2-piperidin-1-ylpropylamino)pyridine-2-carboxamide
CID 61017690
2-fluoro-6-(2-piperidin-1-ylpropylamino)benzoic acid
CID 79522274

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The IUPAC name of 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid (CID 102823229) is 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The canonical SMILES for 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid is CC(CNc1cccc(C(=O)O)c1)N1CCCC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
The InChIKey is CZEOQFUAZGWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(16-7-2-3-8-16)10-15-13-6-4-5-12(9-13)14(17)18/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,17,18).
What are the key properties of 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid?
3-(2-pyrrolidin-1-ylpropylamino)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylpropylamino)benzoic acid is sourced from PubChem (CID 102823229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).