3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

C14H20N2O2 — CID 102822897

IUPAC3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O2/c1-15(2)10-13-7-4-8-16(13)12-6-3-5-11(9-12)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyDMPUJPPXDYDDNE-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.92
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 102822897) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
PubChem CID102822897
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O2/c1-15(2)10-13-7-4-8-16(13)12-6-3-5-11(9-12)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyDMPUJPPXDYDDNE-UHFFFAOYSA-N
XLogP1.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
1-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 117028425
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 62888082
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
3-[2-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]pyrrolidin-1-yl]benzoic acid
CID 139034303
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 76975800
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 107276305
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
CID 62908139
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886997

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (CID 102822897) is 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is CN(C)CC1CCCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is DMPUJPPXDYDDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15(2)10-13-7-4-8-16(13)12-6-3-5-11(9-12)14(17)18/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 102822897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).