2-methyl-5-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 13462
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: c1(ccc(c(c1)N)C)n1cccc1
• Canonical SMILES: Cc1ccc(cc1N)n1cccc1
• InChI: InChI=1S/C11H12N2/c1-9-4-5-10(8-11(9)12)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: NWWCJFJCEIFBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 2-methyl-5-(pyrrol-1-yl)aniline
• Synonyms: 2-Methyl-5-pyrrol-1-yl-phenylamine

Database IDs

• CAS Number: 137352-77-3
• MDL Number: MFCD03725037
• PubChem SID: 160976769
• PubChem CID: 1081838

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1893413
• LogD (pH = 7.4): 2.2450416
• Log P: 2.2458
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.270988 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false