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

• ChemBase ID: 118014
• Molecular Formular: C15H20N2
• Molecular Mass: 228.3327
• Monoisotopic Mass: 228.16264865
• SMILES: n1(c(c(cc1C)CN)C)Cc1ccc(cc1)C
• Canonical SMILES: NCc1cc(n(c1C)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C15H20N2/c1-11-4-6-14(7-5-11)10-17-12(2)8-15(9-16)13(17)3/h4-8H,9-10,16H2,1-3H3
• InChIKey: OMGDOZKVKMBDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653339
• PubChem SID: 162089440
• PubChem CID: 45496707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.043221746
• LogD (pH = 7.4): 0.90787286
• Log P: 3.0395916
• Molar Refractivity: 74.1401 cm^3
• Polarizability: 28.100294 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.126

Product Information

• Purity: 95+%