3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid

C12H16N2O2 — CID 84685718

IUPAC3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1CN1CCCC1
InChIInChI=1S/C12H16N2O2/c13-11-5-3-4-9(12(15)16)10(11)8-14-6-1-2-7-14/h3-5H,1-2,6-8,13H2,(H,15,16)
InChIKeyPIMJRBGYMKTABO-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.56
Rot. Bonds3

About 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid

3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 84685718) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID84685718
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1CN1CCCC1
InChIInChI=1S/C12H16N2O2/c13-11-5-3-4-9(12(15)16)10(11)8-14-6-1-2-7-14/h3-5H,1-2,6-8,13H2,(H,15,16)
InChIKeyPIMJRBGYMKTABO-UHFFFAOYSA-N
XLogP1.56
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.56
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-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid (CID 84685718) is 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid is Nc1cccc(C(=O)O)c1CN1CCCC1.
What is the InChIKey of 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is PIMJRBGYMKTABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-11-5-3-4-9(12(15)16)10(11)8-14-6-1-2-7-14/h3-5H,1-2,6-8,13H2,(H,15,16).
What are the key properties of 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid?
3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 84685718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).