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

• ChemBase ID: 14149
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1(n2c(ccc2C)C)c(ccc(c1)N)C
• Canonical SMILES: Nc1ccc(c(c1)n1c(C)ccc1C)C
• InChI: InChI=1S/C13H16N2/c1-9-4-7-12(14)8-13(9)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3
• InChIKey: RKORJKONKLIMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43070-87-7
• MDL Number: MFCD05237256
• PubChem SID: 160977456
• PubChem CID: 650248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0691965
• LogD (pH = 7.4): 2.2715013
• Log P: 2.2748
• Molar Refractivity: 75.8514 cm^3
• Polarizability: 24.800547 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false