4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid

C14H16N2O2 — CID 117223426

IUPAC4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2ccccc2N)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)16-7-11(12(8-16)14(17)18)10-5-3-4-6-13(10)15/h3-9H,15H2,1-2H3,(H,17,18)
InChIKeyZBAHOIIDHZRPGU-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.02
Rot. Bonds3

About 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid

4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 117223426) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID117223426
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(-c2ccccc2N)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)16-7-11(12(8-16)14(17)18)10-5-3-4-6-13(10)15/h3-9H,15H2,1-2H3,(H,17,18)
InChIKeyZBAHOIIDHZRPGU-UHFFFAOYSA-N
XLogP3.02
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.02
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 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid (CID 117223426) is 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(-c2ccccc2N)c1.
What is the InChIKey of 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is ZBAHOIIDHZRPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)16-7-11(12(8-16)14(17)18)10-5-3-4-6-13(10)15/h3-9H,15H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid?
4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 117223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).