[2,5-dimethyl-1-(3,4,5-trimethoxyphenyl)-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 118043
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: NCc1cc(n(c1C)c1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C16H22N2O3/c1-10-6-12(9-17)11(2)18(10)13-7-14(19-3)16(21-5)15(8-13)20-4/h6-8H,9,17H2,1-5H3
• InChIKey: WPYHWVQRLWTGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653360
• PubChem SID: 162098586
• PubChem CID: 45496728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3997493
• LogD (pH = 7.4): -1.1851032
• Log P: 0.9499
• Molar Refractivity: 93.9728 cm^3
• Polarizability: 32.754604 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.13548

Product Information

• Purity: 95+%