3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyaniline

• ChemBase ID: 16482
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(n2c(ccc2C)C)c(ccc(c1)N)OC
• Canonical SMILES: COc1ccc(cc1n1c(C)ccc1C)N
• InChI: InChI=1S/C13H16N2O/c1-9-4-5-10(2)15(9)12-8-11(14)6-7-13(12)16-3/h4-8H,14H2,1-3H3
• InChIKey: VUEBXYJBULSCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methoxyaniline
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
• Synonyms: 3-(2,5-Dimethyl-pyrrol-1-yl)-4-methoxy-phenylamine

Database IDs

• MDL Number: MFCD01860279
• PubChem SID: 160979789
• PubChem CID: 776878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2343707
• LogD (pH = 7.4): 1.5489682
• Log P: 1.5549
• Molar Refractivity: 77.2734 cm^3
• Polarizability: 25.517557 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false