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

• ChemBase ID: 42294
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2c(cc(cc2)C)N)cccc1
• Canonical SMILES: Cc1ccc(c(c1)N)n1cccc1
• InChI: InChI=1S/C11H12N2/c1-9-4-5-11(10(12)8-9)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: NEENRPZEBOLMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59194-21-7
• MDL Number: MFCD00047064
• PubChem SID: 162047057
• PubChem CID: 2776795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4765806
• LogD (pH = 7.4): 2.6171339
• Log P: 2.6192598
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.26994 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%