4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

C15H19N3O2 — CID 170894499

IUPAC4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C(N)CN)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-9-7-13(14(17)8-16)10(2)18(9)12-5-3-11(4-6-12)15(19)20/h3-7,14H,8,16-17H2,1-2H3,(H,19,20)
InChIKeyPPEVFXLSKBTQRX-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.75
Rot. Bonds4

About 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 170894499) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID170894499
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C(N)CN)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19N3O2/c1-9-7-13(14(17)8-16)10(2)18(9)12-5-3-11(4-6-12)15(19)20/h3-7,14H,8,16-17H2,1-2H3,(H,19,20)
InChIKeyPPEVFXLSKBTQRX-UHFFFAOYSA-N
XLogP1.75
TPSA94.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 170894499) is 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C(N)CN)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is PPEVFXLSKBTQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-7-13(14(17)8-16)10(2)18(9)12-5-3-11(4-6-12)15(19)20/h3-7,14H,8,16-17H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,2-diaminoethyl)-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 170894499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).