3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid

C15H22N2O2 — CID 117043103

IUPAC3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid
SMILESCN1CCC(CCN(C)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H22N2O2/c1-16-8-6-12(11-16)7-9-17(2)14-5-3-4-13(10-14)15(18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyQCSSEECXBPQFBB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.16
Rot. Bonds5

About 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid

3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid (PubChem CID 117043103) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid
PubChem CID117043103
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid
SMILESCN1CCC(CCN(C)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H22N2O2/c1-16-8-6-12(11-16)7-9-17(2)14-5-3-4-13(10-14)15(18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19)
InChIKeyQCSSEECXBPQFBB-UHFFFAOYSA-N
XLogP2.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid?
The IUPAC name of 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid (CID 117043103) is 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid is CN1CCC(CCN(C)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid?
The InChIKey is QCSSEECXBPQFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16-8-6-12(11-16)7-9-17(2)14-5-3-4-13(10-14)15(18)19/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid?
3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 117043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).