2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid

C16H24N2O2 — CID 104548782

IUPAC2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CCN1CCCC1
InChIInChI=1S/C16H24N2O2/c1-17(12-13-18-9-4-5-10-18)11-8-14-6-2-3-7-15(14)16(19)20/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyQNAJPJFUEXDDKK-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.95
Rot. Bonds7

About 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid

2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid (PubChem CID 104548782) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
PubChem CID104548782
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)CCN1CCCC1
InChIInChI=1S/C16H24N2O2/c1-17(12-13-18-9-4-5-10-18)11-8-14-6-2-3-7-15(14)16(19)20/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyQNAJPJFUEXDDKK-UHFFFAOYSA-N
XLogP1.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[2-imidazol-1-ylethyl(methyl)amino]ethyl]benzoic acid
CID 104548858
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[2-[methyl(pyrrolidin-1-ylsulfonyl)amino]ethyl]benzoic acid
CID 104547128
N-methyl-2-[2-(methylamino)ethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 104547877
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761
2-[2-[methyl(oxolan-2-ylmethyl)amino]ethyl]benzoic acid
CID 104548757

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid (CID 104548782) is 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)CCN1CCCC1.
What is the InChIKey of 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid?
The InChIKey is QNAJPJFUEXDDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(12-13-18-9-4-5-10-18)11-8-14-6-2-3-7-15(14)16(19)20/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,20).
What are the key properties of 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid?
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).