2-(2,5-dimethyl-1H-pyrrol-1-yl)aniline

• ChemBase ID: 12903
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: n1(c(ccc1C)C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1c(C)ccc1C
• InChI: InChI=1S/C12H14N2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13/h3-8H,13H2,1-2H3
• InChIKey: ZCCGWYQXOIOJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2405-01-8
• MDL Number: MFCD01860278
• PubChem SID: 160976210
• PubChem CID: 737560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.696429
• LogD (pH = 7.4): 1.8060077
• Log P: 1.8076
• Molar Refractivity: 70.8102 cm^3
• Polarizability: 23.035347 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%