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

• ChemBase ID: 255958
• Molecular Formular: C16H28N2O2
• Molecular Mass: 280.40572
• Monoisotopic Mass: 280.21507815
• SMILES: c1(c(ccc(c1)CNCCCN(C)C)OCC)OCC
• Canonical SMILES: CCOc1cc(CNCCCN(C)C)ccc1OCC
• InChI: InChI=1S/C16H28N2O2/c1-5-19-15-9-8-14(12-16(15)20-6-2)13-17-10-7-11-18(3)4/h8-9,12,17H,5-7,10-11,13H2,1-4H3
• InChIKey: UBWAWQMRNDULPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-diethoxyphenyl)methyl][3-(dimethylamino)propyl]amine
• IUPAC Traditional name: [(3,4-diethoxyphenyl)methyl][3-(dimethylamino)propyl]amine
• Synonyms: N'-(3,4-diethoxybenzyl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD05273648
• PubChem SID: 164311868
• PubChem CID: 2110935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.275256
• LogD (pH = 7.4): -0.8271575
• Log P: 2.0084722
• Molar Refractivity: 84.6141 cm^3
• Polarizability: 33.158333 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%