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

• ChemBase ID: 14147
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(n2c(ccc2C)C)c(cc(cc1)OC)N
• Canonical SMILES: COc1ccc(c(c1)N)n1c(C)ccc1C
• InChI: InChI=1S/C13H16N2O/c1-9-4-5-10(2)15(9)13-7-6-11(16-3)8-12(13)14/h4-8H,14H2,1-3H3
• InChIKey: XXMQNMJVMWGSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02194462
• PubChem SID: 160977454
• PubChem CID: 767156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.526124
• LogD (pH = 7.4): 1.5545256
• Log P: 1.5549
• Molar Refractivity: 77.2734 cm^3
• Polarizability: 25.510366 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