3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid

C12H16N2O2 — CID 84685721

IUPAC3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid
SMILESCN1CCC(c2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O2/c1-14-6-5-8(7-14)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyKWSCIPXRFDWCND-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.39
Rot. Bonds2

About 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid

3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid (PubChem CID 84685721) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid
PubChem CID84685721
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid
SMILESCN1CCC(c2c(N)cccc2C(=O)O)C1
InChIInChI=1S/C12H16N2O2/c1-14-6-5-8(7-14)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16)
InChIKeyKWSCIPXRFDWCND-UHFFFAOYSA-N
XLogP1.39
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid?
The IUPAC name of 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid (CID 84685721) is 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid is CN1CCC(c2c(N)cccc2C(=O)O)C1.
What is the InChIKey of 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid?
The InChIKey is KWSCIPXRFDWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-6-5-8(7-14)11-9(12(15)16)3-2-4-10(11)13/h2-4,8H,5-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid?
3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-methylpyrrolidin-3-yl)benzoic acid is sourced from PubChem (CID 84685721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).