2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole

• ChemBase ID: 232165
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: n1(c(ccc1C)C)CCc1ccccc1
• Canonical SMILES: Cc1ccc(n1CCc1ccccc1)C
• InChI: InChI=1S/C14H17N/c1-12-8-9-13(2)15(12)11-10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: PLDQUNMUOIQIEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-(2-phenylethyl)pyrrole
• Synonyms: 2,5-Dimethyl-1-phenethyl-1H-pyrrole

Database IDs

• CAS Number: 50691-34-4
• MDL Number: MFCD04606907
• PubChem SID: 164288075
• PubChem CID: 2442134

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.689063
• LogD (pH = 7.4): 3.689063
• Log P: 3.689063
• Molar Refractivity: 65.3805 cm^3
• Polarizability: 24.741665 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.309

Product Information

• Purity: 95%