butyl({[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl})amine

• ChemBase ID: 234997
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: n1(c(cc(c1C)CNCCCC)C)c1ccc(cc1)OC
• Canonical SMILES: CCCCNCc1cc(n(c1C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H26N2O/c1-5-6-11-19-13-16-12-14(2)20(15(16)3)17-7-9-18(21-4)10-8-17/h7-10,12,19H,5-6,11,13H2,1-4H3
• InChIKey: UIKXZUWCYDRNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196362
• PubChem SID: 164290907
• PubChem CID: 50850628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47340563
• LogD (pH = 7.4): 0.58756137
• Log P: 3.071
• Molar Refractivity: 99.6946 cm^3
• Polarizability: 35.140343 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.303

Product Information

• Purity: 95%