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

• ChemBase ID: 118035
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(c(cc(c1C)CN)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)n1c(C)cc(c1C)CN
• InChI: InChI=1S/C15H20N2O2/c1-10-7-12(9-16)11(2)17(10)13-5-6-14(18-3)15(8-13)19-4/h5-8H,9,16H2,1-4H3
• InChIKey: BXABVYUWNMBBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653352
• PubChem SID: 162090846
• PubChem CID: 45496720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1470644
• LogD (pH = 7.4): -0.93247473
• Log P: 1.2026
• Molar Refractivity: 87.5096 cm^3
• Polarizability: 30.246262 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.39274

Product Information

• Purity: 95+%