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

• ChemBase ID: 118032
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H20N2O/c1-14-12-16(13-20)15(2)21(14)17-8-10-19(11-9-17)22-18-6-4-3-5-7-18/h3-12H,13,20H2,1-2H3
• InChIKey: LHEVFOSHMXBGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653349
• PubChem SID: 162098621
• PubChem CID: 45496717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2126793
• LogD (pH = 7.4): 1.0018538
• Log P: 3.137
• Molar Refractivity: 100.824 cm^3
• Polarizability: 35.605377 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.304

Product Information

• Purity: 95+%