[3-(dimethylamino)propyl][(4-ethoxy-3-methoxyphenyl)methyl]amine dihydrochloride

• ChemBase ID: 242162
• Molecular Formular: C15H28Cl2N2O2
• Molecular Mass: 339.30102
• Monoisotopic Mass: 338.15278351
• SMILES: c1(c(ccc(c1)CNCCCN(C)C)OCC)OC.Cl.Cl
• Canonical SMILES: CCOc1ccc(cc1OC)CNCCCN(C)C.Cl.Cl
• InChI: InChI=1S/C15H26N2O2.2ClH/c1-5-19-14-8-7-13(11-15(14)18-4)12-16-9-6-10-17(2)3;;/h7-8,11,16H,5-6,9-10,12H2,1-4H3;2*1H
• InChIKey: UMYINEYWPOSGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl][(4-ethoxy-3-methoxyphenyl)methyl]amine dihydrochloride
• IUPAC Traditional name: [3-(dimethylamino)propyl][(4-ethoxy-3-methoxyphenyl)methyl]amine dihydrochloride
• Synonyms: N'-(4-ethoxy-3-methoxybenzyl)-N,N-dimethylpropane-1,3-diamine dihydrochloride

Database IDs

• MDL Number: MFCD07109534
• PubChem SID: 164298072
• PubChem CID: 16242974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6326878
• LogD (pH = 7.4): -1.1849611
• Log P: 1.6516644
• Molar Refractivity: 79.8655 cm^3
• Polarizability: 31.313742 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%
• Salt Data: 2HCl