[(3,4-diethoxyphenyl)methyl](propyl)amine hydrochloride

• ChemBase ID: 234240
• Molecular Formular: C14H24ClNO2
• Molecular Mass: 273.79886
• Monoisotopic Mass: 273.14955669
• SMILES: c1(c(ccc(c1)CNCCC)OCC)OCC.Cl
• Canonical SMILES: CCCNCc1ccc(c(c1)OCC)OCC.Cl
• InChI: InChI=1S/C14H23NO2.ClH/c1-4-9-15-11-12-7-8-13(16-5-2)14(10-12)17-6-3;/h7-8,10,15H,4-6,9,11H2,1-3H3;1H
• InChIKey: VXMITZIKFASRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-diethoxyphenyl)methyl](propyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-diethoxyphenyl)methyl](propyl)amine hydrochloride
• Synonyms: N-(3,4-diethoxybenzyl)-N-propylamine hydrochloride

Database IDs

• MDL Number: MFCD07108435
• PubChem SID: 164290150
• PubChem CID: 16243665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38425726
• LogD (pH = 7.4): 0.5820639
• Log P: 2.8091984
• Molar Refractivity: 71.0022 cm^3
• Polarizability: 27.944847 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%
• Salt Data: HCl