4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylaniline

• ChemBase ID: 14148
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1(c2c(cc(cc2)N)C)c(ccc1C)C
• Canonical SMILES: Nc1ccc(c(c1)C)n1c(C)ccc1C
• InChI: InChI=1S/C13H16N2/c1-9-8-12(14)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,14H2,1-3H3
• InChIKey: LAXJDTOMMNRYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylaniline
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-3-methylaniline
• Synonyms: 4-(2,5-Dimethyl-pyrrol-1-yl)-3-methyl-phenylamine

Database IDs

• CAS Number: 797806-96-3
• MDL Number: MFCD05237255
• PubChem SID: 160977455
• PubChem CID: 651208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7543676
• LogD (pH = 7.4): 2.262313
• Log P: 2.2748
• Molar Refractivity: 75.8514 cm^3
• Polarizability: 24.795778 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false