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

• ChemBase ID: 17645
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2c(cc(cc2)N)C)cccc1
• Canonical SMILES: Nc1ccc(c(c1)C)n1cccc1
• InChI: InChI=1S/C11H12N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h2-8H,12H2,1H3
• InChIKey: MHTIMMXRGGYGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 3-methyl-4-(pyrrol-1-yl)aniline
• Synonyms: 3-Methyl-4-pyrrol-1-yl-phenylamine

Database IDs

• MDL Number: MFCD07643300
• PubChem SID: 160980952
• PubChem CID: 6484696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7453052
• LogD (pH = 7.4): 2.2341053
• Log P: 2.2458
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.266806 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