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

• ChemBase ID: 256100
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1(c2cc(c(cc2)C)N)c(ccc1C)C
• Canonical SMILES: Nc1cc(ccc1C)n1c(C)ccc1C
• InChI: InChI=1S/C13H16N2/c1-9-4-7-12(8-13(9)14)15-10(2)5-6-11(15)3/h4-8H,14H2,1-3H3
• InChIKey: MBMCDTHUOFTHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686756
• PubChem SID: 164312010
• PubChem CID: 20109534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2167387
• LogD (pH = 7.4): 2.2740185
• Log P: 2.2748
• Molar Refractivity: 75.8514 cm^3
• Polarizability: 24.799942 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%