[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 118037
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(c(cc(c1C)CN)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H18N2O2/c1-10-7-12(9-16)11(2)17(10)13-3-4-14-15(8-13)19-6-5-18-14/h3-4,7-8H,5-6,9,16H2,1-2H3
• InChIKey: UQTWTTWDDWJPCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methanamine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanamine
• Synonyms: {[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}amine

Database IDs

• MDL Number: MFCD16653354
• PubChem SID: 162089742
• PubChem CID: 45496722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3248644
• LogD (pH = 7.4): -1.1102747
• Log P: 1.0248
• Molar Refractivity: 85.5406 cm^3
• Polarizability: 29.511053 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.289

Product Information

• Purity: 95+%