{2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methanamine

• ChemBase ID: 118009
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)n1c(C)cc(c1C)CN
• InChI: InChI=1S/C14H18N2S/c1-10-8-12(9-15)11(2)16(10)13-4-6-14(17-3)7-5-13/h4-8H,9,15H2,1-3H3
• InChIKey: ZHHFEZSCYAFCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]-1H-pyrrol-3-yl}methanamine
• IUPAC Traditional name: {2,5-dimethyl-1-[4-(methylsulfanyl)phenyl]pyrrol-3-yl}methanamine
• Synonyms: ({2,5-dimethyl-1-[4-(methylthio)phenyl]-1H-pyrrol-3-yl}methyl)amine

Database IDs

• MDL Number: MFCD16653334
• PubChem SID: 162090225
• PubChem CID: 45496702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.98637956
• LogD (pH = 7.4): 0.22815247
• Log P: 2.3633
• Molar Refractivity: 87.3421 cm^3
• Polarizability: 30.148806 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.286

Product Information

• Purity: 95+%