[(2-ethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 243587
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1cn(cc1)CCCNCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CNCCCn1cncc1
• InChI: InChI=1S/C15H21N3O/c1-2-19-15-7-4-3-6-14(15)12-16-8-5-10-18-11-9-17-13-18/h3-4,6-7,9,11,13,16H,2,5,8,10,12H2,1H3
• InChIKey: YCWSMAXQONOVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxyphenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-ethoxyphenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: N-(2-ethoxybenzyl)-N-[3-(1H-imidazol-1-yl)propyl]amine

Database IDs

• MDL Number: MFCD04533623
• PubChem SID: 164299497
• PubChem CID: 4961724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9450364
• LogD (pH = 7.4): -0.15349866
• Log P: 1.697618
• Molar Refractivity: 77.3237 cm^3
• Polarizability: 29.911186 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%