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

• ChemBase ID: 118029
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)CN
• InChI: InChI=1S/C15H20N2O/c1-4-18-15-7-5-14(6-8-15)17-11(2)9-13(10-16)12(17)3/h5-9H,4,10,16H2,1-3H3
• InChIKey: VSMLYPDFGTVKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703067
• PubChem SID: 162089441
• PubChem CID: 20983280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5518793
• LogD (pH = 7.4): -0.33734623
• Log P: 1.7978
• Molar Refractivity: 85.795 cm^3
• Polarizability: 29.600098 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.991

Product Information

• Purity: 95+%