{[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}(propyl)amine hydrochloride

• ChemBase ID: 235197
• Molecular Formular: C15H26ClNO2
• Molecular Mass: 287.82544
• Monoisotopic Mass: 287.16520676
• SMILES: c1(c(OCC(C)C)ccc(c1)CNCCC)OC.Cl
• Canonical SMILES: CCCNCc1ccc(c(c1)OC)OCC(C)C.Cl
• InChI: InChI=1S/C15H25NO2.ClH/c1-5-8-16-10-13-6-7-14(15(9-13)17-4)18-11-12(2)3;/h6-7,9,12,16H,5,8,10-11H2,1-4H3;1H
• InChIKey: MMXZAJRRBHOJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}(propyl)amine hydrochloride
• IUPAC Traditional name: {[3-methoxy-4-(2-methylpropoxy)phenyl]methyl}(propyl)amine hydrochloride
• Synonyms: N-(4-isobutoxy-3-methoxybenzyl)-N-propylamine hydrochloride

Database IDs

• MDL Number: MFCD07288187
• PubChem SID: 164291107
• PubChem CID: 16244957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14629574
• LogD (pH = 7.4): 1.1116093
• Log P: 3.3398857
• Molar Refractivity: 75.2492 cm^3
• Polarizability: 29.78988 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Product Information

• Purity: 95%
• Salt Data: HCl