2-methyl-4-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 123945
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2cc(c(cc2)N)C)cccc1
• Canonical SMILES: Nc1ccc(cc1C)n1cccc1
• InChI: InChI=1S/C11H12N2/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: XBLCGLIZCBVLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 2-methyl-4-(pyrrol-1-yl)aniline
• Synonyms: 2-methyl-4-(1H-pyrrol-1-yl)aniline

Database IDs

• PubChem SID: 162218298
• PubChem CID: 17604045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.956125
• LogD (pH = 7.4): 2.2406433
• Log P: 2.2458
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.267233 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true