[(3-ethoxy-4-propoxyphenyl)methyl](propyl)amine hydrochloride

• ChemBase ID: 234479
• Molecular Formular: C15H26ClNO2
• Molecular Mass: 287.82544
• Monoisotopic Mass: 287.16520676
• SMILES: c1(c(ccc(c1)CNCCC)OCCC)OCC.Cl
• Canonical SMILES: CCCNCc1ccc(c(c1)OCC)OCCC.Cl
• InChI: InChI=1S/C15H25NO2.ClH/c1-4-9-16-12-13-7-8-14(18-10-5-2)15(11-13)17-6-3;/h7-8,11,16H,4-6,9-10,12H2,1-3H3;1H
• InChIKey: IICGHDJGUGZRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxy-4-propoxyphenyl)methyl](propyl)amine hydrochloride
• IUPAC Traditional name: [(3-ethoxy-4-propoxyphenyl)methyl](propyl)amine hydrochloride
• Synonyms: N-(3-ethoxy-4-propoxybenzyl)-N-propylamine hydrochloride

Database IDs

• MDL Number: MFCD07287590
• PubChem SID: 164290389
• PubChem CID: 16243127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13828036
• LogD (pH = 7.4): 1.1047155
• Log P: 3.3317208
• Molar Refractivity: 75.5262 cm^3
• Polarizability: 29.789734 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.813

Product Information

• Purity: 95%
• Salt Data: HCl