1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 232027
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: n1(c2cc(c(cc2)C)C)c(ccc1C)C
• Canonical SMILES: Cc1cc(ccc1C)n1c(C)ccc1C
• InChI: InChI=1S/C14H17N/c1-10-5-8-14(9-11(10)2)15-12(3)6-7-13(15)4/h5-9H,1-4H3
• InChIKey: QSXYGOZVXATBIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(3,4-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 92596-42-4
• MDL Number: MFCD00839340
• PubChem SID: 164287937
• PubChem CID: 2318100

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5252
• LogD (pH = 7.4): 3.5252
• Log P: 3.5252
• Molar Refractivity: 76.1922 cm^3
• Polarizability: 25.461775 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.039

Product Information

• Purity: 95%