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

• ChemBase ID: 118021
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: n1(c(cc(c1C)CN)C)c1ccc(cc1)C
• Canonical SMILES: NCc1cc(n(c1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H18N2/c1-10-4-6-14(7-5-10)16-11(2)8-13(9-15)12(16)3/h4-8H,9,15H2,1-3H3
• InChIKey: LCVFVWMTHNCWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703043
• PubChem SID: 162089855
• PubChem CID: 20888477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1744797
• LogD (pH = 7.4): 0.040051766
• Log P: 2.1752
• Molar Refractivity: 79.6244 cm^3
• Polarizability: 27.05172 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.992

Product Information

• Purity: 95+%