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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-amino-4-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]butanoic acid
CID 165344001
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475
2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-hydroxyacetic acid
CID 155135193
3-[3-(2-aminopropyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 170891353
ethyl 4-[3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 171857313
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propane-1,2,3-triol
CID 170819208
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
ethyl 2-amino-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]propanoate
CID 170884819
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013

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).