3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

C16H20N2O2 — CID 170891353

IUPAC3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20)
InChIKeyCGSYPTDBLMAQRA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.68
Rot. Bonds4

About 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 170891353) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID170891353
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20)
InChIKeyCGSYPTDBLMAQRA-UHFFFAOYSA-N
XLogP2.68
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 170891353) is 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(CC(C)N)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is CGSYPTDBLMAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(17)7-14-8-11(2)18(12(14)3)15-6-4-5-13(9-15)16(19)20/h4-6,8-10H,7,17H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 170891353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).