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

• ChemBase ID: 118015
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: n1(c(cc(c1C)CN)C)C(c1ccccc1)C
• Canonical SMILES: NCc1cc(n(c1C)C(c1ccccc1)C)C
• InChI: InChI=1S/C15H20N2/c1-11-9-15(10-16)13(3)17(11)12(2)14-7-5-4-6-8-14/h4-9,12H,10,16H2,1-3H3
• InChIKey: NSMROCHPPHCHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653340
• PubChem SID: 162089481
• PubChem CID: 45496708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.05339592
• LogD (pH = 7.4): 0.8134695
• Log P: 2.9427452
• Molar Refractivity: 73.5177 cm^3
• Polarizability: 28.180677 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.29

Product Information

• Purity: 95+%