{[1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine

• ChemBase ID: 124820
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1(c(cc(c1C)CNC)C)c1c(OC)cccc1
• Canonical SMILES: CNCc1cc(n(c1C)c1ccccc1OC)C
• InChI: InChI=1S/C15H20N2O/c1-11-9-13(10-16-3)12(2)17(11)14-7-5-6-8-15(14)18-4/h5-9,16H,10H2,1-4H3
• InChIKey: UHCOESCUPJMSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl}(methyl)amine
• Synonyms: 1-(1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-N-methylmethanamine

Database IDs

• PubChem SID: 162219173
• PubChem CID: 50850667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6360655
• LogD (pH = 7.4): -0.37860188
• Log P: 1.8636
• Molar Refractivity: 85.821 cm^3
• Polarizability: 29.607689 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true